database_identifier chemical_formula smiles inchi metabolite_identification metabolite_category mass_to_charge fragmentation modifications charge retention_time taxid species database database_version reliability search_engine search_engine_score peak_identifier Figure.1_1 calibration_curve_2fmol-1 Figure.1_1 calibration_curve_2fmol-2 Figure.1_1 calibration_curve_2fmol-3 Figure.1_1 calibration_curve_2fmol-4 Figure.1_2 calibration_curve_5fmol-1 Figure.1_2 calibration_curve_5fmol-2 Figure.1_2 calibration_curve_5fmol-3 Figure.1_2 calibration_curve_5fmol-4 Figure.1_3 calibration_curve_10fmol-1 Figure.1_3 calibration_curve_10fmol-2 Figure.1_3 calibration_curve_10fmol-3 Figure.1_3 calibration_curve_10fmol-4 Figure.1_4 calibration_curve_20fmol-1 Figure.1_4 calibration_curve_20fmol-2 Figure.1_4 calibration_curve_20fmol-3 Figure.1_4 calibration_curve_20fmol-4 Figure.1_5 calibration_curve_50fmol-1 Figure.1_5 calibration_curve_50fmol-2 Figure.1_5 calibration_curve_50fmol-3 Figure.1_5 calibration_curve_50fmol-4 Figure.1_6 calibration_curve_100fmol-1 Figure.1_6 calibration_curve_100fmol-2 Figure.1_6 calibration_curve_100fmol-3 Figure.1_6 calibration_curve_100fmol-4 Figure.1_7 calibration_curve_200fmol-1 Figure.1_7 calibration_curve_200fmol-2 Figure.1_7 calibration_curve_200fmol-3 Figure.1_7 calibration_curve_200fmol-4 Figure.1_8 calibration_curve_500fmol-1 Figure.1_8 calibration_curve_500fmol-2 Figure.1_8 calibration_curve_500fmol-3 Figure.1_8 calibration_curve_500fmol-4 Figure.1_9 calibration_curve_1pmol-1 Figure.1_9 calibration_curve_1pmol-2 Figure.1_9 calibration_curve_1pmol-3 Figure.1_9 calibration_curve_1pmol-4 Figure.1_10 calibration_curve_5pmol-1 Figure.1_10 calibration_curve_5pmol-2 Figure.1_10 calibration_curve_5pmol-3 Figure.1_10 calibration_curve_5pmol-4 Figure.1_11 calibration_curve_10pmol-1 Figure.1_11 calibration_curve_10pmol-2 Figure.1_11 calibration_curve_10pmol-3 Figure.1_11 calibration_curve_10pmol-4 Figure.1_12 calibration_curve_50pmol-1 Figure.1_12 calibration_curve_50pmol-2 Figure.1_12 calibration_curve_50pmol-3 Figure.1_12 calibration_curve_50pmol-4 37:4 PI 904.7 613.5 (M+NH4)+ MSI:1 0 0 0 0 4984 1685 3138 2210 7751 6275 7752 4984 14770 10340 15500 12940 38660 32170 34130 32030 73830 72560 73180 64660 158200 141800 139000 147200 342500 251500 287400 304900 787100 777900 752300 691200 3538000 3445000 3217000 2983000 8505000 8444000 8764000 7776000 32020000 32890000 31920000 28820000 37:4 PI3P 1012.7 613.5 (M+NH4)+ MSI:1 7436 7002 13170 12650 25190 28960 26200 22450 38720 57890 34240 42470 59660 88340 87100 94240 194900 214000 210500 192400 456300 461600 425800 425400 856500 725300 799000 834700 1621000 1631000 1767000 1593000 4780000 4431000 4196000 3919000 17700000 18260000 16360000 16530000 44560000 40610000 43210000 43460000 153900000 185400000 164800000 168700000 37:4 PI4P 1012.7 613.5 (M+NH4)+ MSI:1 0 0 0 0 11630 11640 5776 7617 27190 17910 23830 17790 24100 36480 23530 43690 79600 92590 82750 74500 177300 192300 164200 173800 245700 316800 259200 327800 700500 588500 717700 695900 1728000 1749000 1435000 1490000 6551000 6310000 6632000 5867000 16220000 15050000 15790000 15050000 45000000 55390000 45140000 47530000 37:4 PI5P 1012.7 613.5 (M+NH4)+ MSI:1 0 0 0 0 10160 12350 11480 11260 19890 21990 21620 18670 40720 30140 37190 45830 111700 105600 78870 95890 212500 213800 215100 211300 476700 387500 504800 420500 1091000 937000 970100 851200 2257000 2249000 2184000 2088000 8905000 9580000 9020000 7816000 24340000 22520000 43210000 22840000 100800000 111700000 102000000 89940000 37:4 PI(3,4)P2 1120.7 613.5 (M+NH4)+ MSI:1 0 0 0 0 3379 1557 4547 9138 14520 17290 17310 12770 23050 19770 21860 23950 47980 54770 50800 56330 112200 116700 108400 104300 209800 198400 216400 223700 483400 458000 467400 447100 1133000 1008000 1086000 997000 4605000 4640000 4640000 4277000 11990000 11800000 11870000 12120000 60940000 71970000 62210000 63280000 37:4 PI(3,5)P2 1120.7 613.5 (M+NH4)+ MSI:1 0 0 0 0 5628 5185 5247 5906 12640 14210 15290 9003 17930 18690 20390 24830 62130 58920 61820 57260 128400 128600 115500 122800 240400 226000 235800 251200 579400 489400 489400 467000 1140000 1167000 1174000 1039000 4998000 4999000 5020000 4346000 11400000 10920000 11870000 10900000 45420000 45570000 41320000 36470000 37:4 PI(4,5)P2 1120.7 613.5 (M+NH4)+ MSI:1 0 0 0 0 3671 2482 3495 4516 5627 6414 11520 6706 12730 12300 16980 19670 43530 33620 38120 33080 69750 78430 74630 71000 134700 117600 150700 134400 321500 306900 316400 296000 705400 671400 671800 566400 2794000 3213000 2784000 2733000 8000000 7481000 7461000 7349000 34570000 40300000 36000000 37950000 37:4 PI(3,4,5)P3 1228.7 613.5 (M+NH4)+ MSI:1 3691 3319 1402 2368 4201 5993 5292 5166 11690 10190 13450 7671 16570 17540 21220 24520 40720 44470 47730 50730 101200 99250 93750 101800 193600 164600 197700 194000 442500 346100 450300 371200 1033000 973400 948200 895200 4208000 4430000 4292000 3901000 10740000 10130000 10410000 9536000 42850000 39550000 42470000 32620000