Source Name Characteristics[sample_name] Characteristics[organism] Characteristics[taxonomy_id] Characteristics[biomaterial_provider] Characteristics[tissue] Comment[BioSample] Comment[sample_title] Comment[description] Protocol REF Sample Name Protocol REF Parameter Value[Post extraction] Parameter Value[Derivatization] Extract Name Protocol REF Parameter Value[Chromatography instrument] Parameter Value[Autosampler model] Parameter Value[Column model] Parameter Value[Column type] Parameter Value[Guard column] Labeled Extract Name Label Protocol REF Parameter Value[Scan polarity] Parameter Value[Scan m/z range] Parameter Value[Instrument] Parameter Value[Ion source] Parameter Value[Mass analyzer] Assay Name Comment[technical_replicate] Raw Data File Raw Data File Protocol REF Processed Data File Protocol REF Metabolite Assignment File Comment[maf_value_unit] Factor Value[Instrument] Factor Value[Mass analyzer] NIST SRM 1950 human plasma Agilent_Pooled_IterativeMSMS Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567864 NIST SRM 1950 human plasma metabolites measured with Agilent 6546 Q-TOF Sample measured with Agilent 6546 Q-TOF Sample collection Agilent_Pooled_IterativeMSMS Extraction 5 Agilent_Pooled_IterativeMSMS-r001 Chromatography 5 Agilent 1290 Infinity II (Agilent Technologies, Santa Clara, CA, USA) Agilent InfinityLab Poroshell 120 EC-C18 column (100 x 3.0 mm; 2.7 micrometer) reverse phase Agilent InfinityLab Poroshell 120 EC-C18 column precolumn (5 x 3.0 mm; 2.7 micrometer) Mass spectrometry 8 Positive m/z 40-1700 quadrupole/time-of-flight mass spectrometer 6546 Q-TOF (Agilent Technologies, Santa Clara, CA, USA). ESI QTOF Agilent_Pooled_Pos_IterativeMSMS-r001_Pos 1 raw/Pooled_Pos_IterativeMSMS-r001.d/ Data processing Metabolite identification MTBKS222.maf.Agilent_SRM1950_pos.txt Peak Height quadrupole/time-of-flight mass spectrometer 6546 Q-TOF (Agilent Technologies, Santa Clara, CA, USA). QTOF NIST SRM 1950 human plasma Agilent_Pooled_IterativeMSMS Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567864 NIST SRM 1950 human plasma metabolites measured with Agilent 6546 Q-TOF Sample measured with Agilent 6546 Q-TOF Sample collection Agilent_Pooled_IterativeMSMS Extraction 5 Agilent_Pooled_IterativeMSMS-r002 Chromatography 5 Agilent 1290 Infinity II (Agilent Technologies, Santa Clara, CA, USA) Agilent InfinityLab Poroshell 120 EC-C18 column (100 x 3.0 mm; 2.7 micrometer) reverse phase Agilent InfinityLab Poroshell 120 EC-C18 column precolumn (5 x 3.0 mm; 2.7 micrometer) Mass spectrometry 8 Positive m/z 40-1700 quadrupole/time-of-flight mass spectrometer 6546 Q-TOF (Agilent Technologies, Santa Clara, CA, USA). ESI QTOF Agilent_Pooled_Pos_IterativeMSMS-r002_Pos 2 raw/Pooled_Pos_IterativeMSMS-r002.d/ Data processing Metabolite identification MTBKS222.maf.Agilent_SRM1950_pos.txt Peak Height quadrupole/time-of-flight mass spectrometer 6546 Q-TOF (Agilent Technologies, Santa Clara, CA, USA). QTOF NIST SRM 1950 human plasma Agilent_Pooled_IterativeMSMS Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567864 NIST SRM 1950 human plasma metabolites measured with Agilent 6546 Q-TOF Sample measured with Agilent 6546 Q-TOF Sample collection Agilent_Pooled_IterativeMSMS Extraction 5 Agilent_Pooled_IterativeMSMS-r003 Chromatography 5 Agilent 1290 Infinity II (Agilent Technologies, Santa Clara, CA, USA) Agilent InfinityLab Poroshell 120 EC-C18 column (100 x 3.0 mm; 2.7 micrometer) reverse phase Agilent InfinityLab Poroshell 120 EC-C18 column precolumn (5 x 3.0 mm; 2.7 micrometer) Mass spectrometry 8 Positive m/z 40-1700 quadrupole/time-of-flight mass spectrometer 6546 Q-TOF (Agilent Technologies, Santa Clara, CA, USA). ESI QTOF Agilent_Pooled_Pos_IterativeMSMS-r003_Pos 3 raw/Pooled_Pos_IterativeMSMS-r003.d/ Data processing Metabolite identification MTBKS222.maf.Agilent_SRM1950_pos.txt Peak Height quadrupole/time-of-flight mass spectrometer 6546 Q-TOF (Agilent Technologies, Santa Clara, CA, USA). QTOF NIST SRM 1950 human plasma Agilent_Pooled_IterativeMSMS Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567864 NIST SRM 1950 human plasma metabolites measured with Agilent 6546 Q-TOF Sample measured with Agilent 6546 Q-TOF Sample collection Agilent_Pooled_IterativeMSMS Extraction 5 Agilent_Pooled_IterativeMSMS-r004 Chromatography 5 Agilent 1290 Infinity II (Agilent Technologies, Santa Clara, CA, USA) Agilent InfinityLab Poroshell 120 EC-C18 column (100 x 3.0 mm; 2.7 micrometer) reverse phase Agilent InfinityLab Poroshell 120 EC-C18 column precolumn (5 x 3.0 mm; 2.7 micrometer) Mass spectrometry 8 Positive m/z 40-1700 quadrupole/time-of-flight mass spectrometer 6546 Q-TOF (Agilent Technologies, Santa Clara, CA, USA). ESI QTOF Agilent_Pooled_Pos_IterativeMSMS-r004_Pos 4 raw/Pooled_Pos_IterativeMSMS-r004.d/ Data processing Metabolite identification MTBKS222.maf.Agilent_SRM1950_pos.txt Peak Height quadrupole/time-of-flight mass spectrometer 6546 Q-TOF (Agilent Technologies, Santa Clara, CA, USA). QTOF NIST SRM 1950 human plasma Agilent_Pooled_IterativeMSMS Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567864 NIST SRM 1950 human plasma metabolites measured with Agilent 6546 Q-TOF Sample measured with Agilent 6546 Q-TOF Sample collection Agilent_Pooled_IterativeMSMS Extraction 5 Agilent_Pooled_IterativeMSMS-r005 Chromatography 5 Agilent 1290 Infinity II (Agilent Technologies, Santa Clara, CA, USA) Agilent InfinityLab Poroshell 120 EC-C18 column (100 x 3.0 mm; 2.7 micrometer) reverse phase Agilent InfinityLab Poroshell 120 EC-C18 column precolumn (5 x 3.0 mm; 2.7 micrometer) Mass spectrometry 8 Positive m/z 40-1700 quadrupole/time-of-flight mass spectrometer 6546 Q-TOF (Agilent Technologies, Santa Clara, CA, USA). ESI QTOF Agilent_Pooled_Pos_IterativeMSMS-r005_Pos 5 raw/Pooled_Pos_IterativeMSMS-r005.d/ Data processing Metabolite identification MTBKS222.maf.Agilent_SRM1950_pos.txt Peak Height quadrupole/time-of-flight mass spectrometer 6546 Q-TOF (Agilent Technologies, Santa Clara, CA, USA). QTOF NIST SRM 1950 human plasma Agilent_Pooled_IterativeMSMS Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567864 NIST SRM 1950 human plasma metabolites measured with Agilent 6546 Q-TOF Sample measured with Agilent 6546 Q-TOF Sample collection Agilent_Pooled_IterativeMSMS Extraction 5 Agilent_Pooled_IterativeMSMS-r006 Chromatography 5 Agilent 1290 Infinity II (Agilent Technologies, Santa Clara, CA, USA) Agilent InfinityLab Poroshell 120 EC-C18 column (100 x 3.0 mm; 2.7 micrometer) reverse phase Agilent InfinityLab Poroshell 120 EC-C18 column precolumn (5 x 3.0 mm; 2.7 micrometer) Mass spectrometry 8 Positive m/z 40-1700 quadrupole/time-of-flight mass spectrometer 6546 Q-TOF (Agilent Technologies, Santa Clara, CA, USA). ESI QTOF Agilent_Pooled_Pos_IterativeMSMS-r006_Pos 6 raw/Pooled_Pos_IterativeMSMS-r006.d/ Data processing Metabolite identification MTBKS222.maf.Agilent_SRM1950_pos.txt Peak Height quadrupole/time-of-flight mass spectrometer 6546 Q-TOF (Agilent Technologies, Santa Clara, CA, USA). QTOF blank sample Agilent_blank_AutoMSMS blank sample 2582415 SAMD00567870 Agilent_blank_AutoMSMS Sample collection Agilent_blank_AutoMSMS Extraction 5 Agilent_blank_AutoMSMS Chromatography 5 Agilent 1290 Infinity II (Agilent Technologies, Santa Clara, CA, USA) Agilent InfinityLab Poroshell 120 EC-C18 column (100 x 3.0 mm; 2.7 micrometer) reverse phase Agilent InfinityLab Poroshell 120 EC-C18 column precolumn (5 x 3.0 mm; 2.7 micrometer) Mass spectrometry 8 Positive m/z 40-1700 quadrupole/time-of-flight mass spectrometer 6546 Q-TOF (Agilent Technologies, Santa Clara, CA, USA). ESI QTOF Agilent_blank_Pos_AutoMSMS raw/blank_Pos AutoMSMS.d/ Data processing Metabolite identification MTBKS222.maf.Agilent_SRM1950_pos.txt Peak Height quadrupole/time-of-flight mass spectrometer 6546 Q-TOF (Agilent Technologies, Santa Clara, CA, USA). QTOF NIST SRM 1950 human plasma Agilent_Pooled_IterativeMSMS Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567864 NIST SRM 1950 human plasma metabolites measured with Agilent 6546 Q-TOF Sample measured with Agilent 6546 Q-TOF Sample collection Agilent_Pooled_IterativeMSMS Extraction 5 Agilent_Pooled_IterativeMSMS-r001 Chromatography 5 Agilent 1290 Infinity II (Agilent Technologies, Santa Clara, CA, USA) Agilent InfinityLab Poroshell 120 EC-C18 column (100 x 3.0 mm; 2.7 micrometer) reverse phase Agilent InfinityLab Poroshell 120 EC-C18 column precolumn (5 x 3.0 mm; 2.7 micrometer) Mass spectrometry 8 Negative m/z 40-1700 quadrupole/time-of-flight mass spectrometer 6546 Q-TOF (Agilent Technologies, Santa Clara, CA, USA). ESI QTOF Agilent_Pooled_Neg_IterativeMSMS-r001_Neg 1 raw/Pooled_Neg_IterativeMSMS-r001.d/ Data processing Metabolite identification MTBKS222.maf.Agilent_SRM1950_neg.txt Peak Height quadrupole/time-of-flight mass spectrometer 6546 Q-TOF (Agilent Technologies, Santa Clara, CA, USA). QTOF NIST SRM 1950 human plasma Agilent_Pooled_IterativeMSMS Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567864 NIST SRM 1950 human plasma metabolites measured with Agilent 6546 Q-TOF Sample measured with Agilent 6546 Q-TOF Sample collection Agilent_Pooled_IterativeMSMS Extraction 5 Agilent_Pooled_IterativeMSMS-r002 Chromatography 5 Agilent 1290 Infinity II (Agilent Technologies, Santa Clara, CA, USA) Agilent InfinityLab Poroshell 120 EC-C18 column (100 x 3.0 mm; 2.7 micrometer) reverse phase Agilent InfinityLab Poroshell 120 EC-C18 column precolumn (5 x 3.0 mm; 2.7 micrometer) Mass spectrometry 8 Negative m/z 40-1700 quadrupole/time-of-flight mass spectrometer 6546 Q-TOF (Agilent Technologies, Santa Clara, CA, USA). ESI QTOF Agilent_Pooled_Neg_IterativeMSMS-r002_Neg 2 raw/Pooled_Neg_IterativeMSMS-r002.d/ Data processing Metabolite identification MTBKS222.maf.Agilent_SRM1950_neg.txt Peak Height quadrupole/time-of-flight mass spectrometer 6546 Q-TOF (Agilent Technologies, Santa Clara, CA, USA). QTOF NIST SRM 1950 human plasma Agilent_Pooled_IterativeMSMS Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567864 NIST SRM 1950 human plasma metabolites measured with Agilent 6546 Q-TOF Sample measured with Agilent 6546 Q-TOF Sample collection Agilent_Pooled_IterativeMSMS Extraction 5 Agilent_Pooled_IterativeMSMS-r003 Chromatography 5 Agilent 1290 Infinity II (Agilent Technologies, Santa Clara, CA, USA) Agilent InfinityLab Poroshell 120 EC-C18 column (100 x 3.0 mm; 2.7 micrometer) reverse phase Agilent InfinityLab Poroshell 120 EC-C18 column precolumn (5 x 3.0 mm; 2.7 micrometer) Mass spectrometry 8 Negative m/z 40-1700 quadrupole/time-of-flight mass spectrometer 6546 Q-TOF (Agilent Technologies, Santa Clara, CA, USA). ESI QTOF Agilent_Pooled_Neg_IterativeMSMS-r003_Neg 3 raw/Pooled_Neg_IterativeMSMS-r003.d/ Data processing Metabolite identification MTBKS222.maf.Agilent_SRM1950_neg.txt Peak Height quadrupole/time-of-flight mass spectrometer 6546 Q-TOF (Agilent Technologies, Santa Clara, CA, USA). QTOF NIST SRM 1950 human plasma Agilent_Pooled_IterativeMSMS Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567864 NIST SRM 1950 human plasma metabolites measured with Agilent 6546 Q-TOF Sample measured with Agilent 6546 Q-TOF Sample collection Agilent_Pooled_IterativeMSMS Extraction 5 Agilent_Pooled_IterativeMSMS-r004 Chromatography 5 Agilent 1290 Infinity II (Agilent Technologies, Santa Clara, CA, USA) Agilent InfinityLab Poroshell 120 EC-C18 column (100 x 3.0 mm; 2.7 micrometer) reverse phase Agilent InfinityLab Poroshell 120 EC-C18 column precolumn (5 x 3.0 mm; 2.7 micrometer) Mass spectrometry 8 Negative m/z 40-1700 quadrupole/time-of-flight mass spectrometer 6546 Q-TOF (Agilent Technologies, Santa Clara, CA, USA). ESI QTOF Agilent_Pooled_Neg_IterativeMSMS-r004_Neg 4 raw/Pooled_Neg_IterativeMSMS-r004.d/ Data processing Metabolite identification MTBKS222.maf.Agilent_SRM1950_neg.txt Peak Height quadrupole/time-of-flight mass spectrometer 6546 Q-TOF (Agilent Technologies, Santa Clara, CA, USA). QTOF NIST SRM 1950 human plasma Agilent_Pooled_IterativeMSMS Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567864 NIST SRM 1950 human plasma metabolites measured with Agilent 6546 Q-TOF Sample measured with Agilent 6546 Q-TOF Sample collection Agilent_Pooled_IterativeMSMS Extraction 5 Agilent_Pooled_IterativeMSMS-r005 Chromatography 5 Agilent 1290 Infinity II (Agilent Technologies, Santa Clara, CA, USA) Agilent InfinityLab Poroshell 120 EC-C18 column (100 x 3.0 mm; 2.7 micrometer) reverse phase Agilent InfinityLab Poroshell 120 EC-C18 column precolumn (5 x 3.0 mm; 2.7 micrometer) Mass spectrometry 8 Negative m/z 40-1700 quadrupole/time-of-flight mass spectrometer 6546 Q-TOF (Agilent Technologies, Santa Clara, CA, USA). ESI QTOF Agilent_Pooled_Neg_IterativeMSMS-r005_Neg 5 raw/Pooled_Neg_IterativeMSMS-r005.d/ Data processing Metabolite identification MTBKS222.maf.Agilent_SRM1950_neg.txt Peak Height quadrupole/time-of-flight mass spectrometer 6546 Q-TOF (Agilent Technologies, Santa Clara, CA, USA). QTOF NIST SRM 1950 human plasma Agilent_Pooled_IterativeMSMS Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567864 NIST SRM 1950 human plasma metabolites measured with Agilent 6546 Q-TOF Sample measured with Agilent 6546 Q-TOF Sample collection Agilent_Pooled_IterativeMSMS Extraction 5 Agilent_Pooled_IterativeMSMS-r006 Chromatography 5 Agilent 1290 Infinity II (Agilent Technologies, Santa Clara, CA, USA) Agilent InfinityLab Poroshell 120 EC-C18 column (100 x 3.0 mm; 2.7 micrometer) reverse phase Agilent InfinityLab Poroshell 120 EC-C18 column precolumn (5 x 3.0 mm; 2.7 micrometer) Mass spectrometry 8 Negative m/z 40-1700 quadrupole/time-of-flight mass spectrometer 6546 Q-TOF (Agilent Technologies, Santa Clara, CA, USA). ESI QTOF Agilent_Pooled_Neg_IterativeMSMS-r006_Neg 6 raw/Pooled_Neg_IterativeMSMS-r006.d/ Data processing Metabolite identification MTBKS222.maf.Agilent_SRM1950_neg.txt Peak Height quadrupole/time-of-flight mass spectrometer 6546 Q-TOF (Agilent Technologies, Santa Clara, CA, USA). QTOF blank sample Agilent_blank_AutoMSMS blank sample 2582415 SAMD00567870 Agilent_blank_AutoMSMS Sample collection Agilent_blank_AutoMSMS Extraction 5 Agilent_blank_AutoMSMS Chromatography 5 Agilent 1290 Infinity II (Agilent Technologies, Santa Clara, CA, USA) Agilent InfinityLab Poroshell 120 EC-C18 column (100 x 3.0 mm; 2.7 micrometer) reverse phase Agilent InfinityLab Poroshell 120 EC-C18 column precolumn (5 x 3.0 mm; 2.7 micrometer) Mass spectrometry 8 Negative m/z 40-1700 quadrupole/time-of-flight mass spectrometer 6546 Q-TOF (Agilent Technologies, Santa Clara, CA, USA). ESI QTOF Agilent_blank_Neg_AutoMSMS raw/blank_Neg AutoMSMS.d/ Data processing Metabolite identification MTBKS222.maf.Agilent_SRM1950_neg.txt Peak Height quadrupole/time-of-flight mass spectrometer 6546 Q-TOF (Agilent Technologies, Santa Clara, CA, USA). QTOF NIST SRM 1950 human plasma Bruker_sample_plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567871 NIST SRM 1950 human plasma metabolites measured with Bruker timsTOF Pro Sample measured with Bruker timsTOF Pro Sample collection Bruker_sample_plasma Extraction 1 Bruker_sample_plasma_1-3_1_1 Chromatography 1 Bruker Elute UHPLC system Acquity UPLC HSS T3 C18 column (50 x 1.0 mm; 1.8 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 3 Positive MS1:m/z 200-2500; MS2:m/z 50-2500 hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) ESI QTOF Bruker_DDA_sample_plasma_1-3_1_7207.d_Positive 1 raw/sample_plasma_1-3_1_7207.d/ Data processing Metabolite identification MTBKS222.maf.BrukerDDA_SRM1950_pos.txt Peak Height hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) QTOF NIST SRM 1950 human plasma Bruker_sample_plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567871 NIST SRM 1950 human plasma metabolites measured with Bruker timsTOF Pro Sample measured with Bruker timsTOF Pro Sample collection Bruker_sample_plasma Extraction 1 Bruker_sample_plasma_1-3_1_2 Chromatography 1 Bruker Elute UHPLC system Acquity UPLC HSS T3 C18 column (50 x 1.0 mm; 1.8 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 3 Positive MS1:m/z 200-2500; MS2:m/z 50-2500 hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) ESI QTOF Bruker_DDA_sample_plasma_1-3_1_7208.d_Positive 2 raw/sample_plasma_1-3_1_7208.d/ Data processing Metabolite identification MTBKS222.maf.BrukerDDA_SRM1950_pos.txt Peak Height hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) QTOF NIST SRM 1950 human plasma Bruker_sample_plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567871 NIST SRM 1950 human plasma metabolites measured with Bruker timsTOF Pro Sample measured with Bruker timsTOF Pro Sample collection Bruker_sample_plasma Extraction 1 Bruker_sample_plasma_1-3_1_3 Chromatography 1 Bruker Elute UHPLC system Acquity UPLC HSS T3 C18 column (50 x 1.0 mm; 1.8 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 3 Positive MS1:m/z 200-2500; MS2:m/z 50-2500 hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) ESI QTOF Bruker_DDA_sample_plasma_1-3_1_7209.d_Positive 3 raw/sample_plasma_1-3_1_7209.d/ Data processing Metabolite identification MTBKS222.maf.BrukerDDA_SRM1950_pos.txt Peak Height hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) QTOF NIST SRM 1950 human plasma Bruker_sample_plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567871 NIST SRM 1950 human plasma metabolites measured with Bruker timsTOF Pro Sample measured with Bruker timsTOF Pro Sample collection Bruker_sample_plasma Extraction 1 Bruker_sample_plasma_1-3_1_4 Chromatography 1 Bruker Elute UHPLC system Acquity UPLC HSS T3 C18 column (50 x 1.0 mm; 1.8 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 3 Positive MS1:m/z 200-2500; MS2:m/z 50-2500 hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) ESI QTOF Bruker_DDA_sample_plasma_1-3_1_7210.d_Positive 4 raw/sample_plasma_1-3_1_7210.d/ Data processing Metabolite identification MTBKS222.maf.BrukerDDA_SRM1950_pos.txt Peak Height hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) QTOF NIST SRM 1950 human plasma Bruker_sample_plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567871 NIST SRM 1950 human plasma metabolites measured with Bruker timsTOF Pro Sample measured with Bruker timsTOF Pro Sample collection Bruker_sample_plasma Extraction 1 Bruker_sample_plasma_1-3_1_5 Chromatography 1 Bruker Elute UHPLC system Acquity UPLC HSS T3 C18 column (50 x 1.0 mm; 1.8 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 3 Positive MS1:m/z 200-2500; MS2:m/z 50-2500 hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) ESI QTOF Bruker_DDA_sample_plasma_1-3_1_7211.d_Positive 5 raw/sample_plasma_1-3_1_7211.d/ Data processing Metabolite identification MTBKS222.maf.BrukerDDA_SRM1950_pos.txt Peak Height hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) QTOF blank sample Bruker_sample_blank blank sample 2582415 SAMD00567876 Bruker_sample_blank Sample collection Bruker_sample_blank Extraction 1 Bruker_sample_blank Chromatography 1 Bruker Elute UHPLC system Acquity UPLC HSS T3 C18 column (50 x 1.0 mm; 1.8 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 3 Positive MS1:m/z 200-2500; MS2:m/z 50-2500 hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) ESI QTOF Bruker_sample_blank_1-2_1_7205 raw/sample_blank_1-2_1_7205.d/ Data processing Metabolite identification MTBKS222.maf.BrukerDDA_SRM1950_pos.txt Peak Height hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) QTOF NIST SRM 1950 human plasma Bruker_sample_plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567871 NIST SRM 1950 human plasma metabolites measured with Bruker timsTOF Pro Sample measured with Bruker timsTOF Pro Sample collection Bruker_sample_plasma Extraction 1 Bruker_sample_plasma_1-3_1_1 Chromatography 1 Bruker Elute UHPLC system Acquity UPLC HSS T3 C18 column (50 x 1.0 mm; 1.8 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 3 Negative MS1:m/z 200-2500; MS2:m/z 50-2500 hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) ESI QTOF Bruker_DDA_sample_plasma_1-3_1_7220.d_Negative 1 raw/sample_plasma_1-3_1_7220.d/ Data processing Metabolite identification MTBKS222.maf.BrukerDDA_SRM1950_neg.txt Peak Height hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) QTOF NIST SRM 1950 human plasma Bruker_sample_plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567871 NIST SRM 1950 human plasma metabolites measured with Bruker timsTOF Pro Sample measured with Bruker timsTOF Pro Sample collection Bruker_sample_plasma Extraction 1 Bruker_sample_plasma_1-3_1_2 Chromatography 1 Bruker Elute UHPLC system Acquity UPLC HSS T3 C18 column (50 x 1.0 mm; 1.8 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 3 Negative MS1:m/z 200-2500; MS2:m/z 50-2500 hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) ESI QTOF Bruker_DDA_sample_plasma_1-3_1_7221.d_Negative 2 raw/sample_plasma_1-3_1_7221.d/ Data processing Metabolite identification MTBKS222.maf.BrukerDDA_SRM1950_neg.txt Peak Height hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) QTOF NIST SRM 1950 human plasma Bruker_sample_plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567871 NIST SRM 1950 human plasma metabolites measured with Bruker timsTOF Pro Sample measured with Bruker timsTOF Pro Sample collection Bruker_sample_plasma Extraction 1 Bruker_sample_plasma_1-3_1_3 Chromatography 1 Bruker Elute UHPLC system Acquity UPLC HSS T3 C18 column (50 x 1.0 mm; 1.8 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 3 Negative MS1:m/z 200-2500; MS2:m/z 50-2500 hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) ESI QTOF Bruker_DDA_sample_plasma_1-3_1_7222.d_Negative 3 raw/sample_plasma_1-3_1_7222.d/ Data processing Metabolite identification MTBKS222.maf.BrukerDDA_SRM1950_neg.txt Peak Height hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) QTOF NIST SRM 1950 human plasma Bruker_sample_plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567871 NIST SRM 1950 human plasma metabolites measured with Bruker timsTOF Pro Sample measured with Bruker timsTOF Pro Sample collection Bruker_sample_plasma Extraction 1 Bruker_sample_plasma_1-3_1_4 Chromatography 1 Bruker Elute UHPLC system Acquity UPLC HSS T3 C18 column (50 x 1.0 mm; 1.8 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 3 Negative MS1:m/z 200-2500; MS2:m/z 50-2500 hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) ESI QTOF Bruker_DDA_sample_plasma_1-3_1_7223.d_Negative 4 raw/sample_plasma_1-3_1_7223.d/ Data processing Metabolite identification MTBKS222.maf.BrukerDDA_SRM1950_neg.txt Peak Height hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) QTOF NIST SRM 1950 human plasma Bruker_sample_plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567871 NIST SRM 1950 human plasma metabolites measured with Bruker timsTOF Pro Sample measured with Bruker timsTOF Pro Sample collection Bruker_sample_plasma Extraction 1 Bruker_sample_plasma_1-3_1_5 Chromatography 1 Bruker Elute UHPLC system Acquity UPLC HSS T3 C18 column (50 x 1.0 mm; 1.8 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 3 Negative MS1:m/z 200-2500; MS2:m/z 50-2500 hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) ESI QTOF Bruker_DDA_sample_plasma_1-3_1_7224.d_Negative 5 raw/sample_plasma_1-3_1_7224.d/ Data processing Metabolite identification MTBKS222.maf.BrukerDDA_SRM1950_neg.txt Peak Height hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) QTOF NIST SRM 1950 human plasma Bruker_sample_plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567871 NIST SRM 1950 human plasma metabolites measured with Bruker timsTOF Pro Sample measured with Bruker timsTOF Pro Sample collection Bruker_sample_plasma Extraction 1 Bruker_sample_plasma_1-3_1_6 Chromatography 1 Bruker Elute UHPLC system Acquity UPLC HSS T3 C18 column (50 x 1.0 mm; 1.8 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 3 Negative MS1:m/z 200-2500; MS2:m/z 50-2500 hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) ESI QTOF Bruker_DDA_sample_plasma_1-3_1_7225.d_Negative 6 raw/sample_plasma_1-3_1_7225.d/ Data processing Metabolite identification Peak Height hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) QTOF blank sample Bruker_sample_blank blank sample 2582415 SAMD00567876 Bruker_sample_blank Sample collection Bruker_sample_blank Extraction 1 Bruker_sample_blank Chromatography 1 Bruker Elute UHPLC system Acquity UPLC HSS T3 C18 column (50 x 1.0 mm; 1.8 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 3 Negative MS1:m/z 200-2500; MS2:m/z 50-2500 hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) ESI QTOF Bruker_sample_blank_1-2_1_7219 raw/sample_blank_1-2_1_7219.d/ Data processing Metabolite identification MTBKS222.maf.BrukerDDA_SRM1950_neg.txt Peak Height hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) QTOF NIST SRM 1950 human plasma Bruker_sample_plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567871 NIST SRM 1950 human plasma metabolites measured with Bruker timsTOF Pro Sample measured with Bruker timsTOF Pro Sample collection Bruker_sample_plasma Extraction 1 Bruker_sample_plasma_1-3_1_1 Chromatography 1 Bruker Elute UHPLC system Acquity UPLC HSS T3 C18 column (50 x 1.0 mm; 1.8 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 4 Positive m/z 50-2500 hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) ESI QTOF and IM Bruker_PASEF_sample_plasma_1-3_1_7192.d_Positive 1 raw/sample_plasma_1-3_1_7192.d/ Data processing Metabolite identification MTBKS222.maf.BrukerPASEF_SRM1950_pos.txt Peak Height hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) QTOF and IM NIST SRM 1950 human plasma Bruker_sample_plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567871 NIST SRM 1950 human plasma metabolites measured with Bruker timsTOF Pro Sample measured with Bruker timsTOF Pro Sample collection Bruker_sample_plasma Extraction 1 Bruker_sample_plasma_1-3_1_2 Chromatography 1 Bruker Elute UHPLC system Acquity UPLC HSS T3 C18 column (50 x 1.0 mm; 1.8 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 4 Positive m/z 50-2500 hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) ESI QTOF and IM Bruker_PASEF_sample_plasma_1-3_1_7193.d_Positive 2 raw/sample_plasma_1-3_1_7193.d/ Data processing Metabolite identification MTBKS222.maf.BrukerPASEF_SRM1950_pos.txt Peak Height hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) QTOF and IM NIST SRM 1950 human plasma Bruker_sample_plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567871 NIST SRM 1950 human plasma metabolites measured with Bruker timsTOF Pro Sample measured with Bruker timsTOF Pro Sample collection Bruker_sample_plasma Extraction 1 Bruker_sample_plasma_1-3_1_3 Chromatography 1 Bruker Elute UHPLC system Acquity UPLC HSS T3 C18 column (50 x 1.0 mm; 1.8 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 4 Positive m/z 50-2500 hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) ESI QTOF and IM Bruker_PASEF_sample_plasma_1-3_1_7194.d_Positive 3 raw/sample_plasma_1-3_1_7194.d/ Data processing Metabolite identification MTBKS222.maf.BrukerPASEF_SRM1950_pos.txt Peak Height hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) QTOF and IM NIST SRM 1950 human plasma Bruker_sample_plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567871 NIST SRM 1950 human plasma metabolites measured with Bruker timsTOF Pro Sample measured with Bruker timsTOF Pro Sample collection Bruker_sample_plasma Extraction 1 Bruker_sample_plasma_1-3_1_4 Chromatography 1 Bruker Elute UHPLC system Acquity UPLC HSS T3 C18 column (50 x 1.0 mm; 1.8 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 4 Positive m/z 50-2500 hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) ESI QTOF and IM Bruker_PASEF_sample_plasma_1-3_1_7195.d_Positive 4 raw/sample_plasma_1-3_1_7195.d/ Data processing Metabolite identification MTBKS222.maf.BrukerPASEF_SRM1950_pos.txt Peak Height hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) QTOF and IM NIST SRM 1950 human plasma Bruker_sample_plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567871 NIST SRM 1950 human plasma metabolites measured with Bruker timsTOF Pro Sample measured with Bruker timsTOF Pro Sample collection Bruker_sample_plasma Extraction 1 Bruker_sample_plasma_1-3_1_5 Chromatography 1 Bruker Elute UHPLC system Acquity UPLC HSS T3 C18 column (50 x 1.0 mm; 1.8 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 4 Positive m/z 50-2500 hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) ESI QTOF and IM Bruker_PASEF_sample_plasma_1-3_1_7196.d_Positive 5 raw/sample_plasma_1-3_1_7196.d/ Data processing Metabolite identification MTBKS222.maf.BrukerPASEF_SRM1950_pos.txt Peak Height hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) QTOF and IM NIST SRM 1950 human plasma Bruker_sample_plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567871 NIST SRM 1950 human plasma metabolites measured with Bruker timsTOF Pro Sample measured with Bruker timsTOF Pro Sample collection Bruker_sample_plasma Extraction 1 Bruker_sample_plasma_1-3_1_6 Chromatography 1 Bruker Elute UHPLC system Acquity UPLC HSS T3 C18 column (50 x 1.0 mm; 1.8 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 4 Positive m/z 50-2500 hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) ESI QTOF and IM Bruker_PASEF_sample_plasma_1-3_1_7197.d_Positive 6 raw/sample_plasma_1-3_1_7197.d/ Data processing Metabolite identification Peak Height hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) QTOF and IM blank sample Bruker_sample_blank blank sample 2582415 SAMD00567876 Bruker_sample_blank Sample collection Bruker_sample_blank Extraction 1 Bruker_sample_blank Chromatography 1 Bruker Elute UHPLC system Acquity UPLC HSS T3 C18 column (50 x 1.0 mm; 1.8 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 4 Positive m/z 50-2500 hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) ESI QTOF and IM Bruker_sample_blank_1-2_1_7191 raw/sample_blank_1-2_1_7191.d/ Data processing Metabolite identification MTBKS222.maf.BrukerPASEF_SRM1950_pos.txt Peak Height hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) QTOF and IM NIST SRM 1950 human plasma Bruker_sample_plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567871 NIST SRM 1950 human plasma metabolites measured with Bruker timsTOF Pro Sample measured with Bruker timsTOF Pro Sample collection Bruker_sample_plasma Extraction 1 Bruker_sample_plasma_1-3_1_1 Chromatography 1 Bruker Elute UHPLC system Acquity UPLC HSS T3 C18 column (50 x 1.0 mm; 1.8 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 4 Negative m/z 50-2500 hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) ESI QTOF and IM Bruker_PASEF_sample_plasma_1-3_1_7241.d_Negative 1 raw/sample_plasma_1-3_1_7241.d/ Data processing Metabolite identification MTBKS222.maf.BrukerPASEF_SRM1950_neg.txt Peak Height hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) QTOF and IM NIST SRM 1950 human plasma Bruker_sample_plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567871 NIST SRM 1950 human plasma metabolites measured with Bruker timsTOF Pro Sample measured with Bruker timsTOF Pro Sample collection Bruker_sample_plasma Extraction 1 Bruker_sample_plasma_1-3_1_2 Chromatography 1 Bruker Elute UHPLC system Acquity UPLC HSS T3 C18 column (50 x 1.0 mm; 1.8 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 4 Negative m/z 50-2500 hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) ESI QTOF and IM Bruker_PASEF_sample_plasma_1-3_1_7242.d_Negative 2 raw/sample_plasma_1-3_1_7242.d/ Data processing Metabolite identification MTBKS222.maf.BrukerPASEF_SRM1950_neg.txt Peak Height hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) QTOF and IM NIST SRM 1950 human plasma Bruker_sample_plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567871 NIST SRM 1950 human plasma metabolites measured with Bruker timsTOF Pro Sample measured with Bruker timsTOF Pro Sample collection Bruker_sample_plasma Extraction 1 Bruker_sample_plasma_1-3_1_3 Chromatography 1 Bruker Elute UHPLC system Acquity UPLC HSS T3 C18 column (50 x 1.0 mm; 1.8 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 4 Negative m/z 50-2500 hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) ESI QTOF and IM Bruker_PASEF_sample_plasma_1-3_1_7243.d_Negative 3 raw/sample_plasma_1-3_1_7243.d/ Data processing Metabolite identification MTBKS222.maf.BrukerPASEF_SRM1950_neg.txt Peak Height hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) QTOF and IM NIST SRM 1950 human plasma Bruker_sample_plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567871 NIST SRM 1950 human plasma metabolites measured with Bruker timsTOF Pro Sample measured with Bruker timsTOF Pro Sample collection Bruker_sample_plasma Extraction 1 Bruker_sample_plasma_1-3_1_4 Chromatography 1 Bruker Elute UHPLC system Acquity UPLC HSS T3 C18 column (50 x 1.0 mm; 1.8 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 4 Negative m/z 50-2500 hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) ESI QTOF and IM Bruker_PASEF_sample_plasma_1-3_1_7244.d_Negative 4 raw/sample_plasma_1-3_1_7244.d/ Data processing Metabolite identification MTBKS222.maf.BrukerPASEF_SRM1950_neg.txt Peak Height hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) QTOF and IM NIST SRM 1950 human plasma Bruker_sample_plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567871 NIST SRM 1950 human plasma metabolites measured with Bruker timsTOF Pro Sample measured with Bruker timsTOF Pro Sample collection Bruker_sample_plasma Extraction 1 Bruker_sample_plasma_1-3_1_5 Chromatography 1 Bruker Elute UHPLC system Acquity UPLC HSS T3 C18 column (50 x 1.0 mm; 1.8 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 4 Negative m/z 50-2500 hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) ESI QTOF and IM Bruker_PASEF_sample_plasma_1-3_1_7245.d_Negative 5 raw/sample_plasma_1-3_1_7245.d/ Data processing Metabolite identification MTBKS222.maf.BrukerPASEF_SRM1950_neg.txt Peak Height hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) QTOF and IM blank sample Bruker_sample_blank blank sample 2582415 SAMD00567876 Bruker_sample_blank Sample collection Bruker_sample_blank Extraction 1 Bruker_sample_blank Chromatography 1 Bruker Elute UHPLC system Acquity UPLC HSS T3 C18 column (50 x 1.0 mm; 1.8 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 4 Negative m/z 50-2500 hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) ESI QTOF and IM Bruker_sample_blank_1-2_1_7233 raw/sample_blank_1-2_1_7233.d/ Data processing Metabolite identification MTBKS222.maf.BrukerPASEF_SRM1950_neg.txt Peak Height hybrid trapped ion mobility-quadrupole time-of-flight mass spectrometer (timsTOF Pro, Bruker Daltonics, Bremen, Germany) QTOF and IM NIST SRM 1950 human plasma Cajka_QExPlus_LIP_NIST-SRM-1950 Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567878 NIST SRM 1950 human plasma metabolites measured with Thermo Fisher Scientific Q Exactive Plus Sample measured with Thermo Fisher Scientific Q Exactive Plus Sample collection Cajka_QExPlus_LIP_NIST-SRM-1950 Extraction 4 Cajka_QExPlus_LIP_NIST-SRM-1950_Rep1 Chromatography 4 Vanquish UHPLC system (Thermo Fisher Scientific, Bremen, Germany) Acquity UPLC BEH C18 column (50 x 2.1 mm; 1.7 micrometer) (Waters, Milford, MA, USA) reverse phase Acquity UPLC BEH C18 VanGuard precolumn (5 x 2.1 mm; 1.7 micrometer) Mass spectrometry 7 Positive m/z 200-1700 quadrupole/orbital ion trap mass spectrometer Q Exactive Plus with a HESI-II ion source (Thermo Fisher Scientific, Bremen, Germany) ESI ITFT Cajka_QExPlus_LIPp_NIST-SRM-1950_Rep1_Pos 1 raw/QExPlus_LIPp_NIST-SRM-1950_Rep1.raw Data processing Metabolite identification MTBKS222.maf.Thermo_SRM1950_pos.txt Peak Height quadrupole/orbital ion trap mass spectrometer Q Exactive Plus with a HESI-II ion source (Thermo Fisher Scientific, Bremen, Germany) ITFT NIST SRM 1950 human plasma Cajka_QExPlus_LIP_NIST-SRM-1950 Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567878 NIST SRM 1950 human plasma metabolites measured with Thermo Fisher Scientific Q Exactive Plus Sample measured with Thermo Fisher Scientific Q Exactive Plus Sample collection Cajka_QExPlus_LIP_NIST-SRM-1950 Extraction 4 Cajka_QExPlus_LIP_NIST-SRM-1950_Rep2 Chromatography 4 Vanquish UHPLC system (Thermo Fisher Scientific, Bremen, Germany) Acquity UPLC BEH C18 column (50 x 2.1 mm; 1.7 micrometer) (Waters, Milford, MA, USA) reverse phase Acquity UPLC BEH C18 VanGuard precolumn (5 x 2.1 mm; 1.7 micrometer) Mass spectrometry 7 Positive m/z 200-1700 quadrupole/orbital ion trap mass spectrometer Q Exactive Plus with a HESI-II ion source (Thermo Fisher Scientific, Bremen, Germany) ESI ITFT Cajka_QExPlus_LIPp_NIST-SRM-1950_Rep2_Pos 2 raw/QExPlus_LIPp_NIST-SRM-1950_Rep2.raw Data processing Metabolite identification MTBKS222.maf.Thermo_SRM1950_pos.txt Peak Height quadrupole/orbital ion trap mass spectrometer Q Exactive Plus with a HESI-II ion source (Thermo Fisher Scientific, Bremen, Germany) ITFT NIST SRM 1950 human plasma Cajka_QExPlus_LIP_NIST-SRM-1950 Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567878 NIST SRM 1950 human plasma metabolites measured with Thermo Fisher Scientific Q Exactive Plus Sample measured with Thermo Fisher Scientific Q Exactive Plus Sample collection Cajka_QExPlus_LIP_NIST-SRM-1950 Extraction 4 Cajka_QExPlus_LIP_NIST-SRM-1950_Rep3 Chromatography 4 Vanquish UHPLC system (Thermo Fisher Scientific, Bremen, Germany) Acquity UPLC BEH C18 column (50 x 2.1 mm; 1.7 micrometer) (Waters, Milford, MA, USA) reverse phase Acquity UPLC BEH C18 VanGuard precolumn (5 x 2.1 mm; 1.7 micrometer) Mass spectrometry 7 Positive m/z 200-1700 quadrupole/orbital ion trap mass spectrometer Q Exactive Plus with a HESI-II ion source (Thermo Fisher Scientific, Bremen, Germany) ESI ITFT Cajka_QExPlus_LIPp_NIST-SRM-1950_Rep3_Pos 3 raw/QExPlus_LIPp_NIST-SRM-1950_Rep3.raw Data processing Metabolite identification MTBKS222.maf.Thermo_SRM1950_pos.txt Peak Height quadrupole/orbital ion trap mass spectrometer Q Exactive Plus with a HESI-II ion source (Thermo Fisher Scientific, Bremen, Germany) ITFT blank sample Cajka_QExPlus_LIP_Blank blank sample 2582415 SAMD00567881 Cajka_QExPlus_LIP_Blank Sample collection Cajka_QExPlus_LIP_Blank Extraction 4 Cajka_QExPlus_LIP_Blank Chromatography 4 Vanquish UHPLC system (Thermo Fisher Scientific, Bremen, Germany) Acquity UPLC BEH C18 column (50 x 2.1 mm; 1.7 micrometer) (Waters, Milford, MA, USA) reverse phase Acquity UPLC BEH C18 VanGuard precolumn (5 x 2.1 mm; 1.7 micrometer) Mass spectrometry 7 Positive m/z 200-1700 quadrupole/orbital ion trap mass spectrometer Q Exactive Plus with a HESI-II ion source (Thermo Fisher Scientific, Bremen, Germany) ESI ITFT Cajka_QExPlus_LIPp_Blank raw/QExPlus_LIPp_Blank.raw Data processing Metabolite identification MTBKS222.maf.Thermo_SRM1950_pos.txt Peak Height quadrupole/orbital ion trap mass spectrometer Q Exactive Plus with a HESI-II ion source (Thermo Fisher Scientific, Bremen, Germany) ITFT NIST SRM 1950 human plasma Cajka_QExPlus_LIP_NIST-SRM-1950 Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567878 NIST SRM 1950 human plasma metabolites measured with Thermo Fisher Scientific Q Exactive Plus Sample measured with Thermo Fisher Scientific Q Exactive Plus Sample collection Cajka_QExPlus_LIP_NIST-SRM-1950 Extraction 4 Cajka_QExPlus_LIP_NIST-SRM-1950_Rep1 Chromatography 4 Vanquish UHPLC system (Thermo Fisher Scientific, Bremen, Germany) Acquity UPLC BEH C18 column (50 x 2.1 mm; 1.7 micrometer) (Waters, Milford, MA, USA) reverse phase Acquity UPLC BEH C18 VanGuard precolumn (5 x 2.1 mm; 1.7 micrometer) Mass spectrometry 7 Negative m/z 200-1700 quadrupole/orbital ion trap mass spectrometer Q Exactive Plus with a HESI-II ion source (Thermo Fisher Scientific, Bremen, Germany) ESI ITFT Cajka_QExPlus_LIPn_NIST-SRM-1950_Rep1_Neg 1 raw/QExPlus_LIPn_NIST-SRM-1950_Rep1.raw Data processing Metabolite identification MTBKS222.maf.Thermo_SRM1950_neg.txt Peak Height quadrupole/orbital ion trap mass spectrometer Q Exactive Plus with a HESI-II ion source (Thermo Fisher Scientific, Bremen, Germany) ITFT NIST SRM 1950 human plasma Cajka_QExPlus_LIP_NIST-SRM-1950 Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567878 NIST SRM 1950 human plasma metabolites measured with Thermo Fisher Scientific Q Exactive Plus Sample measured with Thermo Fisher Scientific Q Exactive Plus Sample collection Cajka_QExPlus_LIP_NIST-SRM-1950 Extraction 4 Cajka_QExPlus_LIP_NIST-SRM-1950_Rep2 Chromatography 4 Vanquish UHPLC system (Thermo Fisher Scientific, Bremen, Germany) Acquity UPLC BEH C18 column (50 x 2.1 mm; 1.7 micrometer) (Waters, Milford, MA, USA) reverse phase Acquity UPLC BEH C18 VanGuard precolumn (5 x 2.1 mm; 1.7 micrometer) Mass spectrometry 7 Negative m/z 200-1700 quadrupole/orbital ion trap mass spectrometer Q Exactive Plus with a HESI-II ion source (Thermo Fisher Scientific, Bremen, Germany) ESI ITFT Cajka_QExPlus_LIPn_NIST-SRM-1950_Rep2_Neg 2 raw/QExPlus_LIPn_NIST-SRM-1950_Rep2.raw Data processing Metabolite identification MTBKS222.maf.Thermo_SRM1950_neg.txt Peak Height quadrupole/orbital ion trap mass spectrometer Q Exactive Plus with a HESI-II ion source (Thermo Fisher Scientific, Bremen, Germany) ITFT NIST SRM 1950 human plasma Cajka_QExPlus_LIP_NIST-SRM-1950 Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567878 NIST SRM 1950 human plasma metabolites measured with Thermo Fisher Scientific Q Exactive Plus Sample measured with Thermo Fisher Scientific Q Exactive Plus Sample collection Cajka_QExPlus_LIP_NIST-SRM-1950 Extraction 4 Cajka_QExPlus_LIP_NIST-SRM-1950_Rep3 Chromatography 4 Vanquish UHPLC system (Thermo Fisher Scientific, Bremen, Germany) Acquity UPLC BEH C18 column (50 x 2.1 mm; 1.7 micrometer) (Waters, Milford, MA, USA) reverse phase Acquity UPLC BEH C18 VanGuard precolumn (5 x 2.1 mm; 1.7 micrometer) Mass spectrometry 7 Negative m/z 200-1700 quadrupole/orbital ion trap mass spectrometer Q Exactive Plus with a HESI-II ion source (Thermo Fisher Scientific, Bremen, Germany) ESI ITFT Cajka_QExPlus_LIPn_NIST-SRM-1950_Rep3_Neg 3 raw/QExPlus_LIPn_NIST-SRM-1950_Rep3.raw Data processing Metabolite identification MTBKS222.maf.Thermo_SRM1950_neg.txt Peak Height quadrupole/orbital ion trap mass spectrometer Q Exactive Plus with a HESI-II ion source (Thermo Fisher Scientific, Bremen, Germany) ITFT blank sample Cajka_QExPlus_LIP_Blank blank sample 2582415 SAMD00567881 Cajka_QExPlus_LIP_Blank Sample collection Cajka_QExPlus_LIP_Blank Extraction 4 Cajka_QExPlus_LIP_Blank Chromatography 4 Vanquish UHPLC system (Thermo Fisher Scientific, Bremen, Germany) Acquity UPLC BEH C18 column (50 x 2.1 mm; 1.7 micrometer) (Waters, Milford, MA, USA) reverse phase Acquity UPLC BEH C18 VanGuard precolumn (5 x 2.1 mm; 1.7 micrometer) Mass spectrometry 7 Negative m/z 200-1700 quadrupole/orbital ion trap mass spectrometer Q Exactive Plus with a HESI-II ion source (Thermo Fisher Scientific, Bremen, Germany) ESI ITFT Cajka_QExPlus_LIPn_Blank raw/QExPlus_LIPn_Blank.raw Data processing Metabolite identification MTBKS222.maf.Thermo_SRM1950_neg.txt Peak Height quadrupole/orbital ion trap mass spectrometer Q Exactive Plus with a HESI-II ion source (Thermo Fisher Scientific, Bremen, Germany) ITFT NIST SRM 1950 human plasma Fiehn_TT6600_LIP_NIST-SRM-1950 Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567882 NIST SRM 1950 human plasma metabolites measured with SCIEX TripleTOF 6600 in Fiehn lab. Sample measured with SCIEX TripleTOF 6600 in Fiehn lab. Sample collection Fiehn_TT6600_LIP_NIST-SRM-1950 Extraction 3 Fiehn_TT6600_LIP_NIST-SRM-1950_Rep1 Chromatography 3 Agilent 1290 system (Agilent Technologies Inc.) Agilent 1290 system autosampler (G4226A) Acquity UPLC CSH C18 column (100 x 2.1 mm; 1.7 micrometer) (Waters, Milford, MA, USA) reverse phase Acquity UPLC CSH C18 VanGuard precolumn (5 x 2.1 mm; 1.7 micrometer) (Waters, Milford, MA, USA). Mass spectrometry 6 Positive MS1:m/z 100-1700; MS2:m/z 80-1100 quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) ESI QTOF Fiehn_TT6600_LIPp_NIST-SRM-1950_Rep1_Pos 1 raw/TT6600_LIPp_NIST-SRM-1950_Rep1.wiff raw/TT6600_LIPp_NIST-SRM-1950_Rep1.wiff.scan Data processing Metabolite identification MTBKS222.maf.UC_Davis_Sciex_SRM1950_pos.txt Peak Height quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) QTOF NIST SRM 1950 human plasma Fiehn_TT6600_LIP_NIST-SRM-1950 Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567882 NIST SRM 1950 human plasma metabolites measured with SCIEX TripleTOF 6600 in Fiehn lab. Sample measured with SCIEX TripleTOF 6600 in Fiehn lab. Sample collection Fiehn_TT6600_LIP_NIST-SRM-1950 Extraction 3 Fiehn_TT6600_LIP_NIST-SRM-1950_Rep2 Chromatography 3 Agilent 1290 system (Agilent Technologies Inc.) Agilent 1290 system autosampler (G4226A) Acquity UPLC CSH C18 column (100 x 2.1 mm; 1.7 micrometer) (Waters, Milford, MA, USA) reverse phase Acquity UPLC CSH C18 VanGuard precolumn (5 x 2.1 mm; 1.7 micrometer) (Waters, Milford, MA, USA). Mass spectrometry 6 Positive MS1:m/z 100-1700; MS2:m/z 80-1100 quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) ESI QTOF Fiehn_TT6600_LIPp_NIST-SRM-1950_Rep2_Pos 2 raw/TT6600_LIPp_NIST-SRM-1950_Rep2.wiff raw/TT6600_LIPp_NIST-SRM-1950_Rep2.wiff.scan Data processing Metabolite identification MTBKS222.maf.UC_Davis_Sciex_SRM1950_pos.txt Peak Height quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) QTOF NIST SRM 1950 human plasma Fiehn_TT6600_LIP_NIST-SRM-1950 Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567882 NIST SRM 1950 human plasma metabolites measured with SCIEX TripleTOF 6600 in Fiehn lab. Sample measured with SCIEX TripleTOF 6600 in Fiehn lab. Sample collection Fiehn_TT6600_LIP_NIST-SRM-1950 Extraction 3 Fiehn_TT6600_LIP_NIST-SRM-1950_Rep3 Chromatography 3 Agilent 1290 system (Agilent Technologies Inc.) Agilent 1290 system autosampler (G4226A) Acquity UPLC CSH C18 column (100 x 2.1 mm; 1.7 micrometer) (Waters, Milford, MA, USA) reverse phase Acquity UPLC CSH C18 VanGuard precolumn (5 x 2.1 mm; 1.7 micrometer) (Waters, Milford, MA, USA). Mass spectrometry 6 Positive MS1:m/z 100-1700; MS2:m/z 80-1100 quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) ESI QTOF Fiehn_TT6600_LIPp_NIST-SRM-1950_Rep3_Pos 3 raw/TT6600_LIPp_NIST-SRM-1950_Rep3.wiff raw/TT6600_LIPp_NIST-SRM-1950_Rep3.wiff.scan Data processing Metabolite identification MTBKS222.maf.UC_Davis_Sciex_SRM1950_pos.txt Peak Height quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) QTOF blank sample Fiehn_TT6600_LIP_Blank blank sample 2582415 SAMD00567885 Fiehn_TT6600_LIP_Blank Sample collection Fiehn_TT6600_LIP_Blank Extraction 3 Fiehn_TT6600_LIP_Blank Chromatography 3 Agilent 1290 system (Agilent Technologies Inc.) Agilent 1290 system autosampler (G4226A) Acquity UPLC CSH C18 column (100 x 2.1 mm; 1.7 micrometer) (Waters, Milford, MA, USA) reverse phase Acquity UPLC CSH C18 VanGuard precolumn (5 x 2.1 mm; 1.7 micrometer) (Waters, Milford, MA, USA). Mass spectrometry 6 Positive MS1:m/z 100-1700; MS2:m/z 80-1100 quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) ESI QTOF Fiehn_TT6600_LIPp_Blank raw/TT6600_LIPp_Blank.wiff raw/TT6600_LIPp_Blank.wiff.scan Data processing Metabolite identification MTBKS222.maf.UC_Davis_Sciex_SRM1950_pos.txt Peak Height quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) QTOF NIST SRM 1950 human plasma Fiehn_TT6600_LIP_NIST-SRM-1950 Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567882 NIST SRM 1950 human plasma metabolites measured with SCIEX TripleTOF 6600 in Fiehn lab. Sample measured with SCIEX TripleTOF 6600 in Fiehn lab. Sample collection Fiehn_TT6600_LIP_NIST-SRM-1950 Extraction 3 Fiehn_TT6600_LIP_NIST-SRM-1950_Rep1 Chromatography 3 Agilent 1290 system (Agilent Technologies Inc.) Agilent 1290 system autosampler (G4226A) Acquity UPLC CSH C18 column (100 x 2.1 mm; 1.7 micrometer) (Waters, Milford, MA, USA) reverse phase Acquity UPLC CSH C18 VanGuard precolumn (5 x 2.1 mm; 1.7 micrometer) (Waters, Milford, MA, USA). Mass spectrometry 6 Negative MS1:m/z 100-1700; MS2:m/z 80-1000 quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) ESI QTOF Fiehn_TT6600_LIPn_NIST-SRM-1950_Rep1_Neg 1 raw/TT6600_LIPn_NIST-SRM-1950_Rep1.wiff raw/TT6600_LIPn_NIST-SRM-1950_Rep1.wiff.scan Data processing Metabolite identification MTBKS222.maf.UC_Davis_Sciex_SRM1950_neg.txt Peak Height quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) QTOF NIST SRM 1950 human plasma Fiehn_TT6600_LIP_NIST-SRM-1950 Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567882 NIST SRM 1950 human plasma metabolites measured with SCIEX TripleTOF 6600 in Fiehn lab. Sample measured with SCIEX TripleTOF 6600 in Fiehn lab. Sample collection Fiehn_TT6600_LIP_NIST-SRM-1950 Extraction 3 Fiehn_TT6600_LIP_NIST-SRM-1950_Rep2 Chromatography 3 Agilent 1290 system (Agilent Technologies Inc.) Agilent 1290 system autosampler (G4226A) Acquity UPLC CSH C18 column (100 x 2.1 mm; 1.7 micrometer) (Waters, Milford, MA, USA) reverse phase Acquity UPLC CSH C18 VanGuard precolumn (5 x 2.1 mm; 1.7 micrometer) (Waters, Milford, MA, USA). Mass spectrometry 6 Negative MS1:m/z 100-1700; MS2:m/z 80-1000 quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) ESI QTOF Fiehn_TT6600_LIPn_NIST-SRM-1950_Rep2_Neg 2 raw/TT6600_LIPn_NIST-SRM-1950_Rep2.wiff raw/TT6600_LIPn_NIST-SRM-1950_Rep2.wiff.scan Data processing Metabolite identification MTBKS222.maf.UC_Davis_Sciex_SRM1950_neg.txt Peak Height quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) QTOF NIST SRM 1950 human plasma Fiehn_TT6600_LIP_NIST-SRM-1950 Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567882 NIST SRM 1950 human plasma metabolites measured with SCIEX TripleTOF 6600 in Fiehn lab. Sample measured with SCIEX TripleTOF 6600 in Fiehn lab. Sample collection Fiehn_TT6600_LIP_NIST-SRM-1950 Extraction 3 Fiehn_TT6600_LIP_NIST-SRM-1950_Rep3 Chromatography 3 Agilent 1290 system (Agilent Technologies Inc.) Agilent 1290 system autosampler (G4226A) Acquity UPLC CSH C18 column (100 x 2.1 mm; 1.7 micrometer) (Waters, Milford, MA, USA) reverse phase Acquity UPLC CSH C18 VanGuard precolumn (5 x 2.1 mm; 1.7 micrometer) (Waters, Milford, MA, USA). Mass spectrometry 6 Negative MS1:m/z 100-1700; MS2:m/z 80-1000 quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) ESI QTOF Fiehn_TT6600_LIPn_NIST-SRM-1950_Rep3_Neg 3 raw/TT6600_LIPn_NIST-SRM-1950_Rep3.wiff raw/TT6600_LIPn_NIST-SRM-1950_Rep3.wiff.scan Data processing Metabolite identification MTBKS222.maf.UC_Davis_Sciex_SRM1950_neg.txt Peak Height quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) QTOF blank sample Fiehn_TT6600_LIP_Blank blank sample 2582415 SAMD00567885 Fiehn_TT6600_LIP_Blank Sample collection Fiehn_TT6600_LIP_Blank Extraction 3 Fiehn_TT6600_LIP_Blank Chromatography 3 Agilent 1290 system (Agilent Technologies Inc.) Agilent 1290 system autosampler (G4226A) Acquity UPLC CSH C18 column (100 x 2.1 mm; 1.7 micrometer) (Waters, Milford, MA, USA) reverse phase Acquity UPLC CSH C18 VanGuard precolumn (5 x 2.1 mm; 1.7 micrometer) (Waters, Milford, MA, USA). Mass spectrometry 6 Negative MS1:m/z 100-1700; MS2:m/z 80-1000 quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) ESI QTOF Fiehn_TT6600_LIPn_Blank raw/TT6600_LIPn_Blank.wiff raw/TT6600_LIPn_Blank.wiff.scan Data processing Metabolite identification MTBKS222.maf.UC_Davis_Sciex_SRM1950_neg.txt Peak Height quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) QTOF NIST SRM 1950 human plasma IMS_190909_Tsugawa_NIST_Plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567886 NIST SRM 1950 human plasma metabolites measured with SCIEX TripleTOF 6600 in IMS Sample measured with SCIEX TripleTOF 6600 in IMS Sample collection IMS_190909_Tsugawa_NIST_Plasma Extraction 1 IMS_190909_Tsugawa_NIST_Plasma_1 Chromatography 1 Waters Acquity UPLC system UPLC Peptide BEH C18 column (50 x 2.1 mm; 1.7 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 1 Positive m/z 70-1750 quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) ESI QTOF IMS_high_mass_190909_Tsugawa_NIST_Plasma_HighMass_1_Pos 1 raw/190909_Tsugawa_NIST_Plasma_HighMass_1_Pos.wiff raw/190909_Tsugawa_NIST_Plasma_HighMass_1_Pos.wiff.scan Data processing Metabolite identification MTBKS222.maf.IMS_HighMass_SRM1950_pos.txt Peak Height quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) QTOF NIST SRM 1950 human plasma IMS_190909_Tsugawa_NIST_Plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567886 NIST SRM 1950 human plasma metabolites measured with SCIEX TripleTOF 6600 in IMS Sample measured with SCIEX TripleTOF 6600 in IMS Sample collection IMS_190909_Tsugawa_NIST_Plasma Extraction 1 IMS_190909_Tsugawa_NIST_Plasma_2 Chromatography 1 Waters Acquity UPLC system UPLC Peptide BEH C18 column (50 x 2.1 mm; 1.7 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 1 Positive m/z 70-1750 quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) ESI QTOF IMS_high_mass_190909_Tsugawa_NIST_Plasma_HighMass_2_Pos 2 raw/190909_Tsugawa_NIST_Plasma_HighMass_2_Pos.wiff raw/190909_Tsugawa_NIST_Plasma_HighMass_2_Pos.wiff.scan Data processing Metabolite identification MTBKS222.maf.IMS_HighMass_SRM1950_pos.txt Peak Height quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) QTOF NIST SRM 1950 human plasma IMS_190909_Tsugawa_NIST_Plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567886 NIST SRM 1950 human plasma metabolites measured with SCIEX TripleTOF 6600 in IMS Sample measured with SCIEX TripleTOF 6600 in IMS Sample collection IMS_190909_Tsugawa_NIST_Plasma Extraction 1 IMS_190909_Tsugawa_NIST_Plasma_3 Chromatography 1 Waters Acquity UPLC system UPLC Peptide BEH C18 column (50 x 2.1 mm; 1.7 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 1 Positive m/z 70-1750 quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) ESI QTOF IMS_high_mass_190909_Tsugawa_NIST_Plasma_HighMass_3_Pos 3 raw/190909_Tsugawa_NIST_Plasma_HighMass_3_Pos.wiff raw/190909_Tsugawa_NIST_Plasma_HighMass_3_Pos.wiff.scan Data processing Metabolite identification MTBKS222.maf.IMS_HighMass_SRM1950_pos.txt Peak Height quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) QTOF NIST SRM 1950 human plasma IMS_190909_Tsugawa_NIST_Plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567886 NIST SRM 1950 human plasma metabolites measured with SCIEX TripleTOF 6600 in IMS Sample measured with SCIEX TripleTOF 6600 in IMS Sample collection IMS_190909_Tsugawa_NIST_Plasma Extraction 1 IMS_190909_Tsugawa_NIST_Plasma_4 Chromatography 1 Waters Acquity UPLC system UPLC Peptide BEH C18 column (50 x 2.1 mm; 1.7 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 1 Positive m/z 70-1750 quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) ESI QTOF IMS_high_mass_190909_Tsugawa_NIST_Plasma_HighMass_4_Pos 4 raw/190909_Tsugawa_NIST_Plasma_HighMass_4_Pos.wiff raw/190909_Tsugawa_NIST_Plasma_HighMass_4_Pos.wiff.scan Data processing Metabolite identification MTBKS222.maf.IMS_HighMass_SRM1950_pos.txt Peak Height quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) QTOF NIST SRM 1950 human plasma IMS_190909_Tsugawa_NIST_Plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567886 NIST SRM 1950 human plasma metabolites measured with SCIEX TripleTOF 6600 in IMS Sample measured with SCIEX TripleTOF 6600 in IMS Sample collection IMS_190909_Tsugawa_NIST_Plasma Extraction 1 IMS_190909_Tsugawa_NIST_Plasma_5 Chromatography 1 Waters Acquity UPLC system UPLC Peptide BEH C18 column (50 x 2.1 mm; 1.7 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 1 Positive m/z 70-1750 quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) ESI QTOF IMS_high_mass_190909_Tsugawa_NIST_Plasma_HighMass_sute_Pos 5 raw/190909_Tsugawa_NIST_Plasma_HighMass_sute_Pos.wiff raw/190909_Tsugawa_NIST_Plasma_HighMass_sute_Pos.wiff.scan Data processing Metabolite identification MTBKS222.maf.IMS_HighMass_SRM1950_pos.txt Peak Height quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) QTOF blank sample IMS_190909_Tsugawa_Blank blank sample 2582415 SAMD00567891 IMS_190909_Tsugawa_Blank Sample collection IMS_190909_Tsugawa_Blank Extraction 1 IMS_190909_Tsugawa_Blank Chromatography 1 Waters Acquity UPLC system UPLC Peptide BEH C18 column (50 x 2.1 mm; 1.7 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 1 Positive m/z 70-1750 quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) ESI QTOF IMS_high_mass_190909_Tsugawa_Blank_HighMass_Pos raw/190909_Tsugawa_Blank_HighMass_Pos.wiff raw/190909_Tsugawa_Blank_HighMass_Pos.wiff.scan Data processing Metabolite identification MTBKS222.maf.IMS_HighMass_SRM1950_pos.txt Peak Height quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) QTOF NIST SRM 1950 human plasma IMS_190909_Tsugawa_NIST_Plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567886 NIST SRM 1950 human plasma metabolites measured with SCIEX TripleTOF 6600 in IMS Sample measured with SCIEX TripleTOF 6600 in IMS Sample collection IMS_190909_Tsugawa_NIST_Plasma Extraction 1 IMS_190909_Tsugawa_NIST_Plasma_1 Chromatography 1 Waters Acquity UPLC system UPLC Peptide BEH C18 column (50 x 2.1 mm; 1.7 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 1 Negative m/z 70-1750 quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) ESI QTOF IMS_high_mass_190909_Tsugawa_NIST_Plasma_HighMass_1_Neg 1 raw/190909_Tsugawa_NIST_Plasma_HighMass_1_Neg.wiff raw/190909_Tsugawa_NIST_Plasma_HighMass_1_Neg.wiff.scan Data processing Metabolite identification MTBKS222.maf.IMS_HighMass_SRM1950_neg.txt Peak Height quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) QTOF NIST SRM 1950 human plasma IMS_190909_Tsugawa_NIST_Plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567886 NIST SRM 1950 human plasma metabolites measured with SCIEX TripleTOF 6600 in IMS Sample measured with SCIEX TripleTOF 6600 in IMS Sample collection IMS_190909_Tsugawa_NIST_Plasma Extraction 1 IMS_190909_Tsugawa_NIST_Plasma_2 Chromatography 1 Waters Acquity UPLC system UPLC Peptide BEH C18 column (50 x 2.1 mm; 1.7 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 1 Negative m/z 70-1750 quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) ESI QTOF IMS_high_mass_190909_Tsugawa_NIST_Plasma_HighMass_2_Neg 2 raw/190909_Tsugawa_NIST_Plasma_HighMass_2_Neg.wiff raw/190909_Tsugawa_NIST_Plasma_HighMass_2_Neg.wiff.scan Data processing Metabolite identification MTBKS222.maf.IMS_HighMass_SRM1950_neg.txt Peak Height quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) QTOF NIST SRM 1950 human plasma IMS_190909_Tsugawa_NIST_Plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567886 NIST SRM 1950 human plasma metabolites measured with SCIEX TripleTOF 6600 in IMS Sample measured with SCIEX TripleTOF 6600 in IMS Sample collection IMS_190909_Tsugawa_NIST_Plasma Extraction 1 IMS_190909_Tsugawa_NIST_Plasma_3 Chromatography 1 Waters Acquity UPLC system UPLC Peptide BEH C18 column (50 x 2.1 mm; 1.7 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 1 Negative m/z 70-1750 quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) ESI QTOF IMS_high_mass_190909_Tsugawa_NIST_Plasma_HighMass_3_Neg 3 raw/190909_Tsugawa_NIST_Plasma_HighMass_3_Neg.wiff raw/190909_Tsugawa_NIST_Plasma_HighMass_3_Neg.wiff.scan Data processing Metabolite identification MTBKS222.maf.IMS_HighMass_SRM1950_neg.txt Peak Height quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) QTOF NIST SRM 1950 human plasma IMS_190909_Tsugawa_NIST_Plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567886 NIST SRM 1950 human plasma metabolites measured with SCIEX TripleTOF 6600 in IMS Sample measured with SCIEX TripleTOF 6600 in IMS Sample collection IMS_190909_Tsugawa_NIST_Plasma Extraction 1 IMS_190909_Tsugawa_NIST_Plasma_4 Chromatography 1 Waters Acquity UPLC system UPLC Peptide BEH C18 column (50 x 2.1 mm; 1.7 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 1 Negative m/z 70-1750 quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) ESI QTOF IMS_high_mass_190909_Tsugawa_NIST_Plasma_HighMass_4_Neg 4 raw/190909_Tsugawa_NIST_Plasma_HighMass_4_Neg.wiff raw/190909_Tsugawa_NIST_Plasma_HighMass_4_Neg.wiff.scan Data processing Metabolite identification MTBKS222.maf.IMS_HighMass_SRM1950_neg.txt Peak Height quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) QTOF NIST SRM 1950 human plasma IMS_190909_Tsugawa_NIST_Plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567886 NIST SRM 1950 human plasma metabolites measured with SCIEX TripleTOF 6600 in IMS Sample measured with SCIEX TripleTOF 6600 in IMS Sample collection IMS_190909_Tsugawa_NIST_Plasma Extraction 1 IMS_190909_Tsugawa_NIST_Plasma_5 Chromatography 1 Waters Acquity UPLC system UPLC Peptide BEH C18 column (50 x 2.1 mm; 1.7 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 1 Negative m/z 70-1750 quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) ESI QTOF IMS_high_mass_190909_Tsugawa_NIST_Plasma_HighMass_sute_Neg 5 raw/190909_Tsugawa_NIST_Plasma_HighMass_sute_Neg.wiff raw/190909_Tsugawa_NIST_Plasma_HighMass_sute_Neg.wiff.scan Data processing Metabolite identification MTBKS222.maf.IMS_HighMass_SRM1950_neg.txt Peak Height quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) QTOF blank sample IMS_190909_Tsugawa_Blank blank sample 2582415 SAMD00567891 IMS_190909_Tsugawa_Blank Sample collection IMS_190909_Tsugawa_Blank Extraction 1 IMS_190909_Tsugawa_Blank Chromatography 1 Waters Acquity UPLC system UPLC Peptide BEH C18 column (50 x 2.1 mm; 1.7 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 1 Negative m/z 70-1750 quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) ESI QTOF IMS_high_mass_190909_Tsugawa_Blank_HighMass_Neg raw/190909_Tsugawa_Blank_HighMass_Neg.wiff raw/190909_Tsugawa_Blank_HighMass_Neg.wiff.scan Data processing Metabolite identification MTBKS222.maf.IMS_HighMass_SRM1950_neg.txt Peak Height quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) QTOF NIST SRM 1950 human plasma IMS_190909_Tsugawa_NIST_Plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567886 NIST SRM 1950 human plasma metabolites measured with SCIEX TripleTOF 6600 in IMS Sample measured with SCIEX TripleTOF 6600 in IMS Sample collection IMS_190909_Tsugawa_NIST_Plasma Extraction 1 IMS_190909_Tsugawa_NIST_Plasma_1 Chromatography 1 Waters Acquity UPLC system UPLC Peptide BEH C18 column (50 x 2.1 mm; 1.7 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 2 Positive m/z 70-1250 quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) ESI QTOF IMS_normal_190909_Tsugawa_NIST_Plasma_Normal_1_Pos 1 raw/190909_Tsugawa_NIST_Plasma_Normal_1_Pos.wiff raw/190909_Tsugawa_NIST_Plasma_Normal_1_Pos.wiff.scan Data processing Metabolite identification MTBKS222.maf.IMS_Normal_SRM1950_pos.txt Peak Height quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) QTOF NIST SRM 1950 human plasma IMS_190909_Tsugawa_NIST_Plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567886 NIST SRM 1950 human plasma metabolites measured with SCIEX TripleTOF 6600 in IMS Sample measured with SCIEX TripleTOF 6600 in IMS Sample collection IMS_190909_Tsugawa_NIST_Plasma Extraction 1 IMS_190909_Tsugawa_NIST_Plasma_2 Chromatography 1 Waters Acquity UPLC system UPLC Peptide BEH C18 column (50 x 2.1 mm; 1.7 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 2 Positive m/z 70-1250 quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) ESI QTOF IMS_normal_190909_Tsugawa_NIST_Plasma_Normal_2_Pos 2 raw/190909_Tsugawa_NIST_Plasma_Normal_2_Pos.wiff raw/190909_Tsugawa_NIST_Plasma_Normal_2_Pos.wiff.scan Data processing Metabolite identification MTBKS222.maf.IMS_Normal_SRM1950_pos.txt Peak Height quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) QTOF NIST SRM 1950 human plasma IMS_190909_Tsugawa_NIST_Plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567886 NIST SRM 1950 human plasma metabolites measured with SCIEX TripleTOF 6600 in IMS Sample measured with SCIEX TripleTOF 6600 in IMS Sample collection IMS_190909_Tsugawa_NIST_Plasma Extraction 1 IMS_190909_Tsugawa_NIST_Plasma_3 Chromatography 1 Waters Acquity UPLC system UPLC Peptide BEH C18 column (50 x 2.1 mm; 1.7 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 2 Positive m/z 70-1250 quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) ESI QTOF IMS_normal_190909_Tsugawa_NIST_Plasma_Normal_3_Pos 3 raw/190909_Tsugawa_NIST_Plasma_Normal_3_Pos.wiff raw/190909_Tsugawa_NIST_Plasma_Normal_3_Pos.wiff.scan Data processing Metabolite identification MTBKS222.maf.IMS_Normal_SRM1950_pos.txt Peak Height quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) QTOF NIST SRM 1950 human plasma IMS_190909_Tsugawa_NIST_Plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567886 NIST SRM 1950 human plasma metabolites measured with SCIEX TripleTOF 6600 in IMS Sample measured with SCIEX TripleTOF 6600 in IMS Sample collection IMS_190909_Tsugawa_NIST_Plasma Extraction 1 IMS_190909_Tsugawa_NIST_Plasma_4 Chromatography 1 Waters Acquity UPLC system UPLC Peptide BEH C18 column (50 x 2.1 mm; 1.7 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 2 Positive m/z 70-1250 quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) ESI QTOF IMS_normal_190909_Tsugawa_NIST_Plasma_Normal_4_Pos 4 raw/190909_Tsugawa_NIST_Plasma_Normal_4_Pos.wiff raw/190909_Tsugawa_NIST_Plasma_Normal_4_Pos.wiff.scan Data processing Metabolite identification MTBKS222.maf.IMS_Normal_SRM1950_pos.txt Peak Height quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) QTOF NIST SRM 1950 human plasma IMS_190909_Tsugawa_NIST_Plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567886 NIST SRM 1950 human plasma metabolites measured with SCIEX TripleTOF 6600 in IMS Sample measured with SCIEX TripleTOF 6600 in IMS Sample collection IMS_190909_Tsugawa_NIST_Plasma Extraction 1 IMS_190909_Tsugawa_NIST_Plasma_5 Chromatography 1 Waters Acquity UPLC system UPLC Peptide BEH C18 column (50 x 2.1 mm; 1.7 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 2 Positive m/z 70-1250 quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) ESI QTOF IMS_normal_190909_Tsugawa_NIST_Plasma_Normal_sute_Pos 5 raw/190909_Tsugawa_NIST_Plasma_Normal_sute_Pos.wiff raw/190909_Tsugawa_NIST_Plasma_Normal_sute_Pos.wiff.scan Data processing Metabolite identification MTBKS222.maf.IMS_Normal_SRM1950_pos.txt Peak Height quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) QTOF blank sample IMS_190909_Tsugawa_Blank blank sample 2582415 SAMD00567891 IMS_190909_Tsugawa_Blank Sample collection IMS_190909_Tsugawa_Blank Extraction 1 IMS_190909_Tsugawa_Blank Chromatography 1 Waters Acquity UPLC system UPLC Peptide BEH C18 column (50 x 2.1 mm; 1.7 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 2 Positive m/z 70-1250 quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) ESI QTOF IMS_normal_190909_Tsugawa_Blank_Normal_Pos raw/190909_Tsugawa_Blank_Normal_Pos.wiff raw/190909_Tsugawa_Blank_Normal_Pos.wiff.scan Data processing Metabolite identification MTBKS222.maf.IMS_Normal_SRM1950_pos.txt Peak Height quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) QTOF NIST SRM 1950 human plasma IMS_190909_Tsugawa_NIST_Plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567886 NIST SRM 1950 human plasma metabolites measured with SCIEX TripleTOF 6600 in IMS Sample measured with SCIEX TripleTOF 6600 in IMS Sample collection IMS_190909_Tsugawa_NIST_Plasma Extraction 1 IMS_190909_Tsugawa_NIST_Plasma_1 Chromatography 1 Waters Acquity UPLC system UPLC Peptide BEH C18 column (50 x 2.1 mm; 1.7 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 2 Negative m/z 70-1250 quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) ESI QTOF IMS_normal_190909_Tsugawa_NIST_Plasma_Normal_1_Neg 1 raw/190909_Tsugawa_NIST_Plasma_Normal_1_Neg.wiff raw/190909_Tsugawa_NIST_Plasma_Normal_1_Neg.wiff.scan Data processing Metabolite identification MTBKS222.maf.IMS_Normal_SRM1950_neg.txt Peak Height quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) QTOF NIST SRM 1950 human plasma IMS_190909_Tsugawa_NIST_Plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567886 NIST SRM 1950 human plasma metabolites measured with SCIEX TripleTOF 6600 in IMS Sample measured with SCIEX TripleTOF 6600 in IMS Sample collection IMS_190909_Tsugawa_NIST_Plasma Extraction 1 IMS_190909_Tsugawa_NIST_Plasma_2 Chromatography 1 Waters Acquity UPLC system UPLC Peptide BEH C18 column (50 x 2.1 mm; 1.7 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 2 Negative m/z 70-1250 quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) ESI QTOF IMS_normal_190909_Tsugawa_NIST_Plasma_Normal_2_Neg 2 raw/190909_Tsugawa_NIST_Plasma_Normal_2_Neg.wiff raw/190909_Tsugawa_NIST_Plasma_Normal_2_Neg.wiff.scan Data processing Metabolite identification MTBKS222.maf.IMS_Normal_SRM1950_neg.txt Peak Height quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) QTOF NIST SRM 1950 human plasma IMS_190909_Tsugawa_NIST_Plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567886 NIST SRM 1950 human plasma metabolites measured with SCIEX TripleTOF 6600 in IMS Sample measured with SCIEX TripleTOF 6600 in IMS Sample collection IMS_190909_Tsugawa_NIST_Plasma Extraction 1 IMS_190909_Tsugawa_NIST_Plasma_3 Chromatography 1 Waters Acquity UPLC system UPLC Peptide BEH C18 column (50 x 2.1 mm; 1.7 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 2 Negative m/z 70-1250 quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) ESI QTOF IMS_normal_190909_Tsugawa_NIST_Plasma_Normal_3_Neg 3 raw/190909_Tsugawa_NIST_Plasma_Normal_3_Neg.wiff raw/190909_Tsugawa_NIST_Plasma_Normal_3_Neg.wiff.scan Data processing Metabolite identification MTBKS222.maf.IMS_Normal_SRM1950_neg.txt Peak Height quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) QTOF NIST SRM 1950 human plasma IMS_190909_Tsugawa_NIST_Plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567886 NIST SRM 1950 human plasma metabolites measured with SCIEX TripleTOF 6600 in IMS Sample measured with SCIEX TripleTOF 6600 in IMS Sample collection IMS_190909_Tsugawa_NIST_Plasma Extraction 1 IMS_190909_Tsugawa_NIST_Plasma_4 Chromatography 1 Waters Acquity UPLC system UPLC Peptide BEH C18 column (50 x 2.1 mm; 1.7 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 2 Negative m/z 70-1250 quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) ESI QTOF IMS_normal_190909_Tsugawa_NIST_Plasma_Normal_4_Neg 4 raw/190909_Tsugawa_NIST_Plasma_Normal_4_Neg.wiff raw/190909_Tsugawa_NIST_Plasma_Normal_4_Neg.wiff.scan Data processing Metabolite identification MTBKS222.maf.IMS_Normal_SRM1950_neg.txt Peak Height quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) QTOF NIST SRM 1950 human plasma IMS_190909_Tsugawa_NIST_Plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567886 NIST SRM 1950 human plasma metabolites measured with SCIEX TripleTOF 6600 in IMS Sample measured with SCIEX TripleTOF 6600 in IMS Sample collection IMS_190909_Tsugawa_NIST_Plasma Extraction 1 IMS_190909_Tsugawa_NIST_Plasma_5 Chromatography 1 Waters Acquity UPLC system UPLC Peptide BEH C18 column (50 x 2.1 mm; 1.7 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 2 Negative m/z 70-1250 quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) ESI QTOF IMS_normal_190909_Tsugawa_NIST_Plasma_Normal_sute_Neg 5 raw/190909_Tsugawa_NIST_Plasma_Normal_sute_Neg.wiff raw/190909_Tsugawa_NIST_Plasma_Normal_sute_Neg.wiff.scan Data processing Metabolite identification MTBKS222.maf.IMS_Normal_SRM1950_neg.txt Peak Height quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) QTOF blank sample IMS_190909_Tsugawa_Blank blank sample 2582415 SAMD00567891 IMS_190909_Tsugawa_Blank Sample collection IMS_190909_Tsugawa_Blank Extraction 1 IMS_190909_Tsugawa_Blank Chromatography 1 Waters Acquity UPLC system UPLC Peptide BEH C18 column (50 x 2.1 mm; 1.7 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 2 Negative m/z 70-1250 quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) ESI QTOF IMS_normal_190909_Tsugawa_Blank_Normal_Neg raw/190909_Tsugawa_Blank_Normal_Neg.wiff raw/190909_Tsugawa_Blank_Normal_Neg.wiff.scan Data processing Metabolite identification MTBKS222.maf.IMS_Normal_SRM1950_neg.txt Peak Height quadrupole/time-of-flight mass spectrometer TripleTOF 6600 (SCIEX, Framingham, MA, USA) QTOF blank sample Waters_190918_Blank blank sample 2582415 SAMD00567900 Waters_190918_Blank Sample collection Waters_190918_Blank Extraction 2 Waters_190918_Blank_01 Chromatography 2 Waters Acquity UPLC system Acquity UPLC HSS T3 C18 column (50 x 1.0 mm; 1.8 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 5 Positive m/z 100-1600 quadrupole/time-of-flight mass spectrometer Xevo G2 QTOF MS (Waters, Milford, MA, USA) ESI QTOF Waters_190918_090pp_Pos 1 raw/190918_090pp.raw/ Data processing Metabolite identification MTBKS222.maf.Waters_SRM1950_pos.txt Peak Height quadrupole/time-of-flight mass spectrometer Xevo G2 QTOF MS (Waters, Milford, MA, USA) QTOF blank sample Waters_190918_Blank blank sample 2582415 SAMD00567900 Waters_190918_Blank Sample collection Waters_190918_Blank Extraction 2 Waters_190918_Blank_02 Chromatography 2 Waters Acquity UPLC system Acquity UPLC HSS T3 C18 column (50 x 1.0 mm; 1.8 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 5 Positive m/z 100-1600 quadrupole/time-of-flight mass spectrometer Xevo G2 QTOF MS (Waters, Milford, MA, USA) ESI QTOF Waters_190918_091pp_Pos 2 raw/190918_091pp.raw/ Data processing Metabolite identification MTBKS222.maf.Waters_SRM1950_pos.txt Peak Height quadrupole/time-of-flight mass spectrometer Xevo G2 QTOF MS (Waters, Milford, MA, USA) QTOF blank sample Waters_190918_Blank blank sample 2582415 SAMD00567900 Waters_190918_Blank Sample collection Waters_190918_Blank Extraction 2 Waters_190918_Blank_03 Chromatography 2 Waters Acquity UPLC system Acquity UPLC HSS T3 C18 column (50 x 1.0 mm; 1.8 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 5 Positive m/z 100-1600 quadrupole/time-of-flight mass spectrometer Xevo G2 QTOF MS (Waters, Milford, MA, USA) ESI QTOF Waters_190918_092pp_Pos 3 raw/190918_092pp.raw/ Data processing Metabolite identification MTBKS222.maf.Waters_SRM1950_pos.txt Peak Height quadrupole/time-of-flight mass spectrometer Xevo G2 QTOF MS (Waters, Milford, MA, USA) QTOF blank sample Waters_190918_Blank blank sample 2582415 SAMD00567900 Waters_190918_Blank Sample collection Waters_190918_Blank Extraction 2 Waters_190918_Blank_04 Chromatography 2 Waters Acquity UPLC system Acquity UPLC HSS T3 C18 column (50 x 1.0 mm; 1.8 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 5 Positive m/z 100-1600 quadrupole/time-of-flight mass spectrometer Xevo G2 QTOF MS (Waters, Milford, MA, USA) ESI QTOF Waters_190918_093pp_Pos 4 raw/190918_093pp.raw/ Data processing Metabolite identification MTBKS222.maf.Waters_SRM1950_pos.txt Peak Height quadrupole/time-of-flight mass spectrometer Xevo G2 QTOF MS (Waters, Milford, MA, USA) QTOF NIST SRM 1950 human plasma Waters_190918_plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567892 NIST SRM 1950 human plasma metabolites measured with Waters Xevo G2 QTOF MS Sample measured with Waters Xevo G2 QTOF MS Sample collection Waters_190918_plasma Extraction 2 Waters_190918_plasma_1 Chromatography 2 Waters Acquity UPLC system Acquity UPLC HSS T3 C18 column (50 x 1.0 mm; 1.8 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 5 Positive m/z 100-1600 quadrupole/time-of-flight mass spectrometer Xevo G2 QTOF MS (Waters, Milford, MA, USA) ESI QTOF Waters_190918_094pp_Pos 1 raw/190918_094pp.raw/ Data processing Metabolite identification MTBKS222.maf.Waters_SRM1950_pos.txt Peak Height quadrupole/time-of-flight mass spectrometer Xevo G2 QTOF MS (Waters, Milford, MA, USA) QTOF NIST SRM 1950 human plasma Waters_190918_plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567892 NIST SRM 1950 human plasma metabolites measured with Waters Xevo G2 QTOF MS Sample measured with Waters Xevo G2 QTOF MS Sample collection Waters_190918_plasma Extraction 2 Waters_190918_plasma_2 Chromatography 2 Waters Acquity UPLC system Acquity UPLC HSS T3 C18 column (50 x 1.0 mm; 1.8 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 5 Positive m/z 100-1600 quadrupole/time-of-flight mass spectrometer Xevo G2 QTOF MS (Waters, Milford, MA, USA) ESI QTOF Waters_190918_095pp_Pos 2 raw/190918_095pp.raw/ Data processing Metabolite identification MTBKS222.maf.Waters_SRM1950_pos.txt Peak Height quadrupole/time-of-flight mass spectrometer Xevo G2 QTOF MS (Waters, Milford, MA, USA) QTOF NIST SRM 1950 human plasma Waters_190918_plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567892 NIST SRM 1950 human plasma metabolites measured with Waters Xevo G2 QTOF MS Sample measured with Waters Xevo G2 QTOF MS Sample collection Waters_190918_plasma Extraction 2 Waters_190918_plasma_3 Chromatography 2 Waters Acquity UPLC system Acquity UPLC HSS T3 C18 column (50 x 1.0 mm; 1.8 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 5 Positive m/z 100-1600 quadrupole/time-of-flight mass spectrometer Xevo G2 QTOF MS (Waters, Milford, MA, USA) ESI QTOF Waters_190918_096pp_Pos 3 raw/190918_096pp.raw/ Data processing Metabolite identification MTBKS222.maf.Waters_SRM1950_pos.txt Peak Height quadrupole/time-of-flight mass spectrometer Xevo G2 QTOF MS (Waters, Milford, MA, USA) QTOF NIST SRM 1950 human plasma Waters_190918_plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567892 NIST SRM 1950 human plasma metabolites measured with Waters Xevo G2 QTOF MS Sample measured with Waters Xevo G2 QTOF MS Sample collection Waters_190918_plasma Extraction 2 Waters_190918_plasma_4 Chromatography 2 Waters Acquity UPLC system Acquity UPLC HSS T3 C18 column (50 x 1.0 mm; 1.8 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 5 Positive m/z 100-1600 quadrupole/time-of-flight mass spectrometer Xevo G2 QTOF MS (Waters, Milford, MA, USA) ESI QTOF Waters_190918_097pp_Pos 4 raw/190918_097pp.raw/ Data processing Metabolite identification MTBKS222.maf.Waters_SRM1950_pos.txt Peak Height quadrupole/time-of-flight mass spectrometer Xevo G2 QTOF MS (Waters, Milford, MA, USA) QTOF blank sample Waters_190918_Blank blank sample 2582415 SAMD00567900 Waters_190918_Blank Sample collection Waters_190918_Blank Extraction 2 Waters_190918_Blank Chromatography 2 Waters Acquity UPLC system Acquity UPLC HSS T3 C18 column (50 x 1.0 mm; 1.8 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 5 Positive m/z 100-1600 quadrupole/time-of-flight mass spectrometer Xevo G2 QTOF MS (Waters, Milford, MA, USA) ESI QTOF Waters_z_052pp 5 raw/z_052pp.raw/ Data processing Metabolite identification Peak Height quadrupole/time-of-flight mass spectrometer Xevo G2 QTOF MS (Waters, Milford, MA, USA) QTOF blank sample Waters_190918_Blank blank sample 2582415 SAMD00567900 Waters_190918_Blank Sample collection Waters_190918_Blank Extraction 2 Waters_190918_Blank_01 Chromatography 2 Waters Acquity UPLC system Acquity UPLC HSS T3 C18 column (50 x 1.0 mm; 1.8 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 5 Negative m/z 100-1600 quadrupole/time-of-flight mass spectrometer Xevo G2 QTOF MS (Waters, Milford, MA, USA) ESI QTOF Waters_190918_101nn_Neg 1 raw/190918_101nn.raw/ Data processing Metabolite identification MTBKS222.maf.Waters_SRM1950_neg.txt Peak Height quadrupole/time-of-flight mass spectrometer Xevo G2 QTOF MS (Waters, Milford, MA, USA) QTOF blank sample Waters_190918_Blank blank sample 2582415 SAMD00567900 Waters_190918_Blank Sample collection Waters_190918_Blank Extraction 2 Waters_190918_Blank_02 Chromatography 2 Waters Acquity UPLC system Acquity UPLC HSS T3 C18 column (50 x 1.0 mm; 1.8 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 5 Negative m/z 100-1600 quadrupole/time-of-flight mass spectrometer Xevo G2 QTOF MS (Waters, Milford, MA, USA) ESI QTOF Waters_190918_102nn_Neg 2 raw/190918_102nn.raw/ Data processing Metabolite identification MTBKS222.maf.Waters_SRM1950_neg.txt Peak Height quadrupole/time-of-flight mass spectrometer Xevo G2 QTOF MS (Waters, Milford, MA, USA) QTOF blank sample Waters_190918_Blank blank sample 2582415 SAMD00567900 Waters_190918_Blank Sample collection Waters_190918_Blank Extraction 2 Waters_190918_Blank_03 Chromatography 2 Waters Acquity UPLC system Acquity UPLC HSS T3 C18 column (50 x 1.0 mm; 1.8 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 5 Negative m/z 100-1600 quadrupole/time-of-flight mass spectrometer Xevo G2 QTOF MS (Waters, Milford, MA, USA) ESI QTOF Waters_190918_103nn_Neg 3 raw/190918_103nn.raw/ Data processing Metabolite identification MTBKS222.maf.Waters_SRM1950_neg.txt Peak Height quadrupole/time-of-flight mass spectrometer Xevo G2 QTOF MS (Waters, Milford, MA, USA) QTOF blank sample Waters_190918_Blank blank sample 2582415 SAMD00567900 Waters_190918_Blank Sample collection Waters_190918_Blank Extraction 2 Waters_190918_Blank_04 Chromatography 2 Waters Acquity UPLC system Acquity UPLC HSS T3 C18 column (50 x 1.0 mm; 1.8 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 5 Negative m/z 100-1600 quadrupole/time-of-flight mass spectrometer Xevo G2 QTOF MS (Waters, Milford, MA, USA) ESI QTOF Waters_190918_104nn_Neg 4 raw/190918_104nn.raw/ Data processing Metabolite identification MTBKS222.maf.Waters_SRM1950_neg.txt Peak Height quadrupole/time-of-flight mass spectrometer Xevo G2 QTOF MS (Waters, Milford, MA, USA) QTOF NIST SRM 1950 human plasma Waters_190918_plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567892 NIST SRM 1950 human plasma metabolites measured with Waters Xevo G2 QTOF MS Sample measured with Waters Xevo G2 QTOF MS Sample collection Waters_190918_plasma Extraction 2 Waters_190918_plasma_1 Chromatography 2 Waters Acquity UPLC system Acquity UPLC HSS T3 C18 column (50 x 1.0 mm; 1.8 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 5 Negative m/z 100-1600 quadrupole/time-of-flight mass spectrometer Xevo G2 QTOF MS (Waters, Milford, MA, USA) ESI QTOF Waters_190918_105nn_Neg 1 raw/190918_105nn.raw/ Data processing Metabolite identification MTBKS222.maf.Waters_SRM1950_neg.txt Peak Height quadrupole/time-of-flight mass spectrometer Xevo G2 QTOF MS (Waters, Milford, MA, USA) QTOF NIST SRM 1950 human plasma Waters_190918_plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567892 NIST SRM 1950 human plasma metabolites measured with Waters Xevo G2 QTOF MS Sample measured with Waters Xevo G2 QTOF MS Sample collection Waters_190918_plasma Extraction 2 Waters_190918_plasma_2 Chromatography 2 Waters Acquity UPLC system Acquity UPLC HSS T3 C18 column (50 x 1.0 mm; 1.8 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 5 Negative m/z 100-1600 quadrupole/time-of-flight mass spectrometer Xevo G2 QTOF MS (Waters, Milford, MA, USA) ESI QTOF Waters_190918_106nn_Neg 2 raw/190918_106nn.raw/ Data processing Metabolite identification MTBKS222.maf.Waters_SRM1950_neg.txt Peak Height quadrupole/time-of-flight mass spectrometer Xevo G2 QTOF MS (Waters, Milford, MA, USA) QTOF NIST SRM 1950 human plasma Waters_190918_plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567892 NIST SRM 1950 human plasma metabolites measured with Waters Xevo G2 QTOF MS Sample measured with Waters Xevo G2 QTOF MS Sample collection Waters_190918_plasma Extraction 2 Waters_190918_plasma_3 Chromatography 2 Waters Acquity UPLC system Acquity UPLC HSS T3 C18 column (50 x 1.0 mm; 1.8 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 5 Negative m/z 100-1600 quadrupole/time-of-flight mass spectrometer Xevo G2 QTOF MS (Waters, Milford, MA, USA) ESI QTOF Waters_190918_107nn_Neg 3 raw/190918_107nn.raw/ Data processing Metabolite identification MTBKS222.maf.Waters_SRM1950_neg.txt Peak Height quadrupole/time-of-flight mass spectrometer Xevo G2 QTOF MS (Waters, Milford, MA, USA) QTOF NIST SRM 1950 human plasma Waters_190918_plasma Homo sapiens 9606 NIST SRM 1950 plasma SAMD00567892 NIST SRM 1950 human plasma metabolites measured with Waters Xevo G2 QTOF MS Sample measured with Waters Xevo G2 QTOF MS Sample collection Waters_190918_plasma Extraction 2 Waters_190918_plasma_4 Chromatography 2 Waters Acquity UPLC system Acquity UPLC HSS T3 C18 column (50 x 1.0 mm; 1.8 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 5 Negative m/z 100-1600 quadrupole/time-of-flight mass spectrometer Xevo G2 QTOF MS (Waters, Milford, MA, USA) ESI QTOF Waters_190918_108nn_Neg 4 raw/190918_108nn.raw/ Data processing Metabolite identification MTBKS222.maf.Waters_SRM1950_neg.txt Peak Height quadrupole/time-of-flight mass spectrometer Xevo G2 QTOF MS (Waters, Milford, MA, USA) QTOF blank sample Waters_190918_Blank blank sample 2582415 SAMD00567900 Waters_190918_Blank Sample collection Waters_190918_Blank Extraction 2 Waters_190918_Blank Chromatography 2 Waters Acquity UPLC system Acquity UPLC HSS T3 C18 column (50 x 1.0 mm; 1.8 micrometer) (Waters, Milford, MA, USA) reverse phase Mass spectrometry 5 Negative m/z 100-1600 quadrupole/time-of-flight mass spectrometer Xevo G2 QTOF MS (Waters, Milford, MA, USA) ESI QTOF Waters_z_056nn 5 raw/z_056nn.raw/ Data processing Metabolite identification Peak Height quadrupole/time-of-flight mass spectrometer Xevo G2 QTOF MS (Waters, Milford, MA, USA) QTOF