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Analysis: Reversed phase NEGATIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID
PubChem
Compound_ID
Kegg Id Retention
time/index
m/z ratio
16:0-18:0 PC (M+CL)-PC 16:0_18:0ME21153518631368-25.419761.5736
18:0 LYSO-PE (M-H)-LPE 18:0ME2115369547068-22.758481.3167
1-METHYLADENOSINE (M+CL)-1-MethyladenosineME21153127476-3.071281.1125
1-METHYLURIC ACID (2M-H)-1-Methyluric acidME21153269726-2.076182.0446
1-METHYLURIC ACID (M-H)-1-Methyluric acidME21153369726-2.268182.0441
1-METHYLXANTHINE (M-H)-1-MethylxanthineME21153480220-2.562166.0495
2-DEOXY-D-GLUCOSE (M+CL)-2-Deoxy-glucoseME211537439268-0.76164.0689
2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)-2-Hydroxy-3-methylbutyric acidME211538853180-3.481118.0631
2-METHYLMALEIC ACID (M-H)-Citraconic acidME211539643798-1.842130.0268
3-(4-HYDROXYPHENYL)LACTIC ACID (2M-H)-Hydroxyphenyllactic acidME211540440177-3.68182.0596
3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)-Hydroxyphenyllactic acidME211541440177-3.834182.0579
3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)-3-Hydroxymethylglutaric acidME2115421662-1.62162.0519
3-METHOXYTYROSINE (M-H)-3-MethoxytyrosineME2115439307-2.053211.0807
4-ACETAMINOPHEN SULFATE (M-H)-Paracetamol sulfateME21154483939-2.379231.0204
4-HYDROXYPHENYLACETIC ACID (M-H)-4-Hydroxyphenylacetic acidME211545127-4.721152.0473
4-NITROPHENOL (M-H)-4-NitrophenolME211546980-7.065139.027
4-PYRIDOXIC ACID (M-H)-4-Pyridoxic acidME2115476723-1.934183.0529
5-HYDROXY OMEPRAZOLE (M-H)-5-HydroxyomeprazoleME211548119560-12.298361.1101
5-HYDROXYTRYPTOPHAN (M-H)-5-Hydroxy-tryptophanME211549439280-1.808220.082
5-OXOPROLINE (M-H)-Pyroglutamic acidME2115507405-1.229129.0425
ACETAMINOPHEN (TN TYLENOL) (M-H)-AcetaminophenME2115511983-3.125151.0631
ADENOSINE 5'-MONOPHOSPHATE (M-H)-AMPME2115526083-1.002347.0583
ADIPIC ACID (M-H)-Adipic acidME211553196-3.59146.0589
ALPHA-HYDROXYISOBUTYRIC ACID (M-H)-2-Hydroxyisobutyric acidME211554440873-1.806104.0472
ARACHIDIC ACID (M-H)-Arachidic acidME21155510467-23.628312.3028
ARACHIDONIC ACID (M-H)-Arachidonic acidME211556444899-22.757304.2407
AZELAIC ACID (M-H)-Azelaic acidME2115572266-10.696188.1049
BEHENIC ACID (M-H)-Behenic acidME2115588215-24.116340.334
BENZOIC ACID (M-H)-Benzoic acidME211559243-4.996122.0367
BILIVERDIN (M-H)-BiliverdinME2115605280353-18.621582.2484
CHOLIC ACID (2M-H)-Cholic acidME211561221493-20.314408.284
CHOLIC ACID (M+CL)-Cholic acidME211562221493-20.312408.2876
CHOLIC ACID (M-H)-Cholic acidME211563221493-20.316408.289
CIS-11-EICOSENOIC ACID (M-H)-cis-Gondoic acidME2115645282768-23.301310.2876
CITRAMALIC ACID (M-H)-Citramalic acidME211565441696-1.435148.0371
CITRIC ACID (M-H)-Citric acidME211566311-1.077192.0272
CITRULLINE (M-H)-CitrullineME2115679750-0.715175.0954
CORTISOL (M+CL)-CortisolME2115685754-13.787362.2099
CORTISONE (M+CL)-CortisoneME211569222786-13.368360.1938
DECANOIC ACID (M-H)-Capric acidME2115702969-19.831172.1461
DEHYDROASCORBIC ACID (M-H)-L-Dehydroascorbic acidME211571440667-0.855174.0167
DEOXYADENOSINE (M+CL)-DeoxyadenosineME21157213730-1.848251.1022
DEOXYCHOLIC ACID (2M-H)-Deoxycholic acidME211573222528-21.713392.2923
DEOXYCHOLIC ACID (M+CL)-Deoxycholic acidME211574222528-21.714392.2939
DEOXYCHOLIC ACID (M-H)-Deoxycholic acidME211575222528-21.716392.2928
DEOXYURIDINE (M+CL)-DeoxyuridineME21157613712-1.644228.0756
DOCOSAHEXAENOIC ACID (M-H)-Docosahexaenoic acidME211577445580-22.745328.2407
DUMP (M-H)-dUMPME21157865063-1.082308.0368
EPIBRASSINOLIDE [ISTD] (M+CL)-24-epi-BrassinolideME211579115196-19.813480.3431
ERUCIC ACID (M-H)-cis-Erucic acidME2115805281116-23.697338.3188
ETHYLMALONIC ACID (M-H)-Ethylmalonic acidME21158111756-2.78132.0422
GLUCOSE (M+CL)-GlucoseME2115825793-0.7180.064
GLUTAMINE (M-H)-GlutamineME2115835961-0.696146.0694
GLUTARIC ACID (M-H)-Glutaric acidME211584743-2.128132.0422
GLYCERIC ACID (M-H)-Glyceric acidME211585439194-0.789106.0262
GLYCOCHOLIC ACID (2M-H)-Glycocholic acidME21158610140-18.846465.3118
GLYCOCHOLIC ACID (M-H)-Glycocholic acidME21158710140-18.847465.3094
GLYCOLITHOCHOLIC ACID (M-H)-Glycolithocholic acidME211588115245-21.587433.3195
GUANOSINE 5'-PHOSPHATE (2M-H)+GMPME2115896804-0.868363.0577
HEPTADECANOIC ACID (M-H)-Margaric acidME21159010465-23.054270.256
HIPPURIC ACID (M-H)-Hippuric acidME211591464-4.786179.0586
HYODEOXYCHOLIC ACID (M-H)-Hyodeoxycholic acidME2115925283820-22.89392.2958
IBUPROFEN CARBOXYLIC ACID (2M-H)--ME21159410444113-12.944236.105
IBUPROFEN CARBOXYLIC ACID (M-H)--ME21159510444113-12.973236.106
IBUPROFEN (M-H)-IbuprofenME211593114864-18.854206.1311
INDOLE-3-ACETIC ACID (M-H)-Indoleacetic acidME211596802-8.371175.0634
ISOCITRIC ACID (M-H)-Isocitric acidME2115975318532-0.806192.027
ISOLEUCINE (M-H)-IsoleucineME2115986306-1.626131.0939
KYNURENIC ACID (M-H)-Kynurenic acidME2115993845-4.956189.0417
L-[15N]ANTHRANILIC ACID [ISTD] (M-H)-2-Aminobenzoic acidME211602227-5.39138.0443
LAURIC ACID (M-H)-Lauric acidME2116033893-21.791200.1778
L-HISTIDINE (M-H)-HistidineME2116006274-0.676155.0693
LIGNOCERIC ACID (M-H)-Lignoceric acidME21160411197-24.754368.3653
LINOLEIC ACID (M-H)-Linoleic acidME2116055280450-22.771280.241
L-TRYPTOPHAN-15N2 [ISTD] (M-H)-TryptophanME21160116217285-3.662206.085
LYSINE (M-H)-LysineME2116065962-0.632146.1052
MALIC ACID (M-H)-Malic acidME211607222656-0.874134.0215
MANDELIC ACID #2 (M-H)-Mandelic acidME21160811914-8.718152.0473
MANDELIC ACID (M-H)-Mandelic acidME21160911914-5.594152.0471
METHYLMALONIC ACID (M-H)-Methylmalonic acidME211610487-1.522118.0265
MEVALONIC ACID (M-H)-Mevalonic acidME211611439230-1.58148.0721
MYRISTIC ACID (M-H)-Myristic acidME21161211005-22.498228.2091
MYRISTOLEIC ACID (M-H)-Myristoleic acidME2116135281119-22.09226.1934
N-ACETYL-D-GLUCOSAMINE (M+CL)-N-Acetyl-D-glucosamineME211614446101-0.751221.0921
N-ACETYL-DL-METHIONINE (M-H)-N-AcetylmethionineME211616448580-4.05191.0604
N-ACETYL-D-TRYPTOPHAN (M-H)-N-Acetyl-D-tryptophanME211615439917-7.955246.0989
N-ACETYLGLYCINE (M-H)-N-AcetylglycineME2116191097-0.813117.0417
N-ACETYL-L-ALANINE (M-H)-N-AcetylalanineME21161788064-1.539131.0577
N-ACETYL-L-LEUCINE (M-H)-N-AcetylleucineME21161875619-7.09173.1042
N-ACETYLNEURAMINIC ACID (M-H)-N-Acetylneuraminic acidME211620444885-0.874309.1053
NAPROXEN (M-H)-NaproxenME211622156391-15.74230.0945
NERVONIC ACID (M-H)-Nervonic acidME2116235281120-24.183366.3498
N-ETHYLMALEIMIDE (M-H)-N-EthylmaleimideME2116214362-3.378125.0473
OLEIC ACID (M-H)-Oleic acidME211624445639-22.976282.2565
OMEGA-HYDROXYDODECANOIC ACID (M-H)-12-Hydroxy lauric acidME21162579034-17.021216.1721
OMEPRAZOLE (M-H)-OmeprazoleME2116264594-11.122345.1148
ORNITHINE (M-H)-OrnithineME2116276262-0.632132.0894
OXALIC ACID (M-H)-Oxalic acidME211628971-0.71489.9959
OXALOACETIC ACID (M-H)-[-H2O]Oxaloacetic acidME211629970-0.611132.0033
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (2M-H)-p-AcetamidophenylglucuronideME21163083944-2.308327.095
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M-H)-p-AcetamidophenylglucuronideME21163183944-2.305327.0955
PALMITIC ACID (M-H)-Palmitic acidME211632985-22.899256.241
PALMITOLEIC ACID (M-H)-Palmitoleic acidME211633445638-22.627254.2251
PANTOTHENIC ACID (M+CL)-Pantothenic acidME2116346613-3.265219.1107
PANTOTHENIC ACID (M-H)-Pantothenic acidME2116356613-3.26219.1105
PHENYLALANINE (M-H)-PhenylalanineME2116366140-2.534165.0786
PHTHALIC ACID (M-H)-Phthalic acidME2116371017-4.8166.0284
PHYTANIC ACID (M-H)-Phytanic acidME21163810380830-23.309312.3021
PIMELIC ACID (M-H)-Pimelic acidME211639385-5.688160.0729
QUINIC ACID (M-H)-Quinic acidME2116406508-0.742192.0628
RAFFINOSE (M+CL)-RaffinoseME211641439242-0.757504.1682
S-ADENOSYL-L-HOMOCYSTEINE (M-H)-S-AdenosylhomocysteineME211642439155-1.404384.1318
SALICYLATE #2 (M-H)-Salicylic acidME211643338-8.154138.0316
SALICYLIC ACID (M-H)-Salicylic acidME211644338-3.808138.0317
SALICYLURIC ACID (M-H)-Salicyluric acidME21164510253-6.211195.0534
SEBACIC ACID (M-H)-Sebacic acidME2116465192-12.928202.121
STEARIC ACID (M-H)-Stearic acidME2116475281-23.228284.2725
SUBERIC ACID (M-H)-Suberic acidME21164810457-8.215174.0887
SUCCINIC ACID (M-H)-Succinic acidME2116491110-1.353118.0264
SUCROSE (M+CL)-SucroseME2116505988-0.74342.1166
TARTARIC ACID (M-H)-Tartaric acidME211651875-0.903150.0171
THEOPHYLLINE (M-H)-TheophyllineME2116522153-4.483180.065
THYMIDINE (M+CL)-ThymidineME2116535789-2.695242.0864
THYROXINE (M-H)-ThyroxineME2116545819-16.274776.6868
TRANS-ACONITIC ACID (M-H)-trans-Aconitic acidME211655444212-1.173174.0166
TRICARBALLYLIC ACID (M-H)-[-H2O]1,2,3-Propanetricarboxylic acidME21165614925-1.17176.0297
TRICOSANOIC ACID (M-H)-Tricosylic acidME21165717085-24.421354.3496
TRIDECANOIC ACID (M-H)-Tridecylic acidME21165812530-22.188214.1927
TRYPTOPHAN (2M-H)-TryptophanME2116596305-3.661204.0883
TRYPTOPHAN (M-H)-TryptophanME2116606305-3.661204.0894
TYROSINE (M-H)-TyrosineME2116616057-1.391181.0735
URIC ACID (M-H)-Uric acidME2116621175-1.012168.0285
URIDINE (M+CL)-UridineME2116636029-1.396244.07
URIDINE (M-H)-UridineME2116646029-1.42244.0693
VALINE (M-H)-ValineME2116656287-0.946117.077
XANTHINE (M-H)-XanthineME2116661188-1.354152.033
ZEATIN [ISTD] (M+CL)-trans-ZeatinME211667449093-3.974219.1121
ZEATIN [ISTD] (M-H)-trans-ZeatinME211668449093-3.974219.1122


Analysis: Reversed phase POSITIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID
PubChem
Compound_ID
Kegg Id Retention
time/index
m/z ratio
16:0 LYSO PC (M+H)+LPC 16:0ME211671460602-22.33495.3329
16:0 LYSO PC (M+NA)+LPC 16:0ME211672460602-22.296495.3327
18:0 LYSO-PE (M+H)+LPE 18:0ME2116739547068-22.749481.3221
1-METHYLADENOSINE (M+H)+1-MethyladenosineME21166927476-3.034281.1121
1-METHYLADENOSINE (M+NA)+1-MethyladenosineME21167027476-3.033281.1119
3-DEHYDROXYCARNITINE (M+H)+3-DehydroxycarnitineME211674725-0.758145.1083
3-HYDROXYBENZALDEHYDE (M+H)+[-H2O]3-HydroxybenzaldehydeME211675101-4.755122.0371
3-METHOXYTYROSINE (M+H)+3-MethoxytyrosineME2116769307-2.044211.0816
3-METHYL-2-BUTENAL (M+NA)+3-Methyl-2-butenalME21167761020-2.39984.0578
4-HYDROXY-3-METHOXYPHENYLGLYCOL (M+H)+[-H2O]VanylglycolME211678688030-2.487184.0775
4-PYRIDOXIC ACID (M+NA)+4-Pyridoxic acidME2116796723-1.901183.0581
4-QUINOLINECARBOXYLIC ACID #2 (M+H)+4-Quinolinecarboxylic acidME21168010243-4.951173.0466
5-HYDROXYTRYPTOPHAN (M+H)+5-Hydroxy-tryptophanME211682439280-1.801220.082
5'-METHYLTHIOADENOSINE (M+H)+5'-MethylthioadenosineME211681439176-4.535297.0892
5-OXOPROLINE (M+H)+Pyroglutamic acidME2116837405-1.209129.0428
5-OXOPROLINE (M+NA)+Pyroglutamic acidME2116847405-1.208129.0425
ACETAMINOPHEN (TN TYLENOL) (M+H)+AcetaminophenME2116851983-3.101151.0634
ACETAMINOPHEN (TN TYLENOL) (M+NA)+AcetaminophenME2116861983-3.088151.0633
ADENOSINE 5'-MONOPHOSPHATE (M+H)+AMPME2116876083-1.007347.06
ADIPIC ACID (M+H)+Adipic acidME211688196-3.638146.0577
ADIPIC ACID (M+NA)+Adipic acidME211689196-3.521146.0577
ALPHA-LINOLENIC ACID (M+NA)+alpha-Linolenic acidME2116905280934-22.883278.2216
ALPHA-TOCOPHEROL (M+H)+alpha-TocopherolME21169114985-24.477430.3796
AZELAIC ACID (M+H)+[-H2O]Azelaic acidME2116922266-10.672188.1033
AZELAIC ACID (M+NA)+Azelaic acidME2116932266-10.641188.1068
BILIVERDIN (M+H)+BiliverdinME2116945280353-18.549582.2473
BILIVERDIN (M+NA)+BiliverdinME2116955280353-18.548582.2518
BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+bis(2-Ethylhexyl)phthalic acidME2116968343-23.131390.2779
BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+bis(2-Ethylhexyl)phthalic acidME2116978343-23.142390.2767
CAFFEINE (M+H)+CaffeineME2116982519-5.927194.0801
CAFFEINE (M+NA)+CaffeineME2116992519-5.94194.0818
CHOLESTEROL (M+H)+[-H2O]CholesterolME2117005997-24.588386.3545
CHOLIC ACID (2M+H)+Cholic acidME211701221493-20.276408.2875
CHOLIC ACID (2M+NA)+Cholic acidME211702221493-20.27408.2868
CHOLINE M+CholineME211703305-0.727104.1077
CITRIC ACID (M+NA)+Citric acidME211704311-1.064192.027
CORTICOSTERONE (M+H)+CorticosteroneME2117055753-15.374346.2111
CORTICOSTERONE (M+NA)+CorticosteroneME2117065753-15.349346.2129
CORTISOL (M+H)+CortisolME2117075754-13.75362.2093
CORTISOL (M+NA)+CortisolME2117085754-13.751362.2093
CORTISONE (M+H)+CortisoneME211709222786-13.333360.1928
CORTISONE (M+NA)+CortisoneME211710222786-13.333360.1947
DECANOIC ACID (2M+NA)+Capric acidME2117112969-22.8172.1422
DECANOYLCARNITINE (*) (M+H)+CAR 10:0ME21171211953821-15.047315.2394
DEOXYCHOLIC ACID (2M+H)+Deoxycholic acidME211713222528-21.695392.2905
DEOXYCHOLIC ACID (2M+NA)+Deoxycholic acidME211714222528-21.692392.2912
DEOXYCHOLIC ACID (M+NA)+Deoxycholic acidME211715222528-21.692392.2906
DESMOSTEROL (M+H)+[-H2O]DesmosterolME211716439577-24.266384.3383
DODECENOYLCARNITINE (*) II M+CAR 12:1ME21171753481671-16.719342.2632
DOXYLAMINE (M+H)+DoxylamineME2117183162-5.878270.1702
EDTA (M+H)+Edetic acidME2117196049-1.014292.0902
EDTA (M+NA)+Edetic acidME2117206049-1.086292.0903
ELAIDIC ACID (M+H)+Elaidic acidME211721637517-22.966282.256
GLUCOSE (M+NA)+GlucoseME2117225793-0.763180.0629
GLUTARYLCARNITINE (*) (M+H)+CAR DC5:0ME21172353481622-1.864275.1368
GLYCEROL MYRISTATE (M+H)+[-H2O]MG 14:0ME21172479050-22.142302.2428
GLYCEROL MYRISTATE (M+NA)+MG 14:0ME21172579050-22.181302.2436
GLYCOCHOLIC ACID (M+H)+Glycocholic acidME21172610140-18.818465.3092
GLYCOCHOLIC ACID (M+H)+[-H2O]Glycocholic acidME21172710140-18.785465.3106
GLYCOCHOLIC ACID (M+NA)+Glycocholic acidME21172810140-18.817465.3087
HEXANOYLCARNITINE (*) M+CAR 6:0ME2117293246939-7.099260.1855
HIPPURIC ACID (M+H)+Hippuric acidME211730464-4.756179.0578
HIPPURIC ACID (M+NA)+Hippuric acidME211731464-4.756179.0581
IBUPROFEN CARBOXYLIC ACID (M+H)+[-H2O]-ME21173310444113-12.923236.1049
IBUPROFEN CARBOXYLIC ACID (M+NA)+-ME21173410444113-12.92236.1046
IBUPROFEN (M+NA)+IbuprofenME211732114864-18.824206.1305
INDOLE-3-ACETALDEHYDE (M+H)+IndoleacetaldehydeME211735800-1.886159.0688
INDOLE-3-ACETIC ACID (M+H)+Indoleacetic acidME211736802-8.332175.0625
INDOLE-3-ACETIC ACID (M+NA)+Indoleacetic acidME211737802-8.334175.0631
ISO-BUTYRYLCARNITINE (*) (M+H)+CAR 3:0;2MeME211738168379-2.838231.1467
ISOLEUCINE (M+H)+IsoleucineME2117396306-1.607131.0946
ISOLEUCINE (M+NA)+IsoleucineME2117406306-1.555131.0932
ISOVALERYLCARNITINE (*) (M+H)+CAR 4:0;3MeME211741169235-4.612245.1622
KYNURENIC ACID (M+H)+Kynurenic acidME2117423845-4.933189.0434
KYNURENINE (M+H)+KynurenineME211743161166-2.234208.0842
KYNURENINE (M+NA)+KynurenineME211744161166-2.23208.0844
LAUROYLCARNITINE (M+H)+CAR 12:0ME211746168381-17.776343.27
L-TRYPTOPHAN-15N2 [ISTD] (M+H)+TryptophanME21174516217285-3.634206.0847
LUMICHROME (M+NA)+LumichromeME2117475326566-10.914242.0804
LYSINE (M+H)+LysineME2117485962-0.588146.1054
METHIONINE (M+H)+MethionineME2117496137-1.046149.0512
METHYL INDOLE-3-ACETATE (M+H)+Indole-3-methyl acetateME21175074706-11.6189.0791
METHYL INDOLE-3-ACETATE (M+NA)+Indole-3-methyl acetateME21175174706-11.599189.079
METHYL JASMONATE (M+H)+Methyl jasmonateME2117525281929-15.909224.1384
MYRISTOYLCARNITINE (*) (M+H)+CAR 14:0ME2117533413344-19.819371.2992
N-ACETYL-DL-SERINE (M+H)+[-H2O]N-AcetylserineME21175465249-0.898147.0527
N-ACETYL-L-PHENYLALANINE (M+NA)+N-AcetylphenylalanineME21175574839-7.613207.0911
NAPROXEN (M+H)+NaproxenME211759156391-15.715230.0941
NAPROXEN (M+NA)+NaproxenME211760156391-15.706230.0938
N-CYCLOHEXYLFORMAMIDE (M+H)+N-CyclohexylformamideME21175613017-7.82127.0992
N-CYCLOHEXYLFORMAMIDE (M+NA)+N-CyclohexylformamideME21175713017-7.82127.0997
NICOTINAMIDE (M+H)+NiacinamideME211761936-1.177122.0472
N-METHYL-GLUTAMIC ACID (M+NA)+N-Methyl-glutamic acidME211758439377-1.929161.0698
OCTENOYLCARNITINE (*) M+CAR 8:1ME21176271464472-9.622286.2015
OLEAMIDE (M+H)+OleamideME2117635283387-22.657281.27
OLEIC ACID (M+H)+Oleic acidME211764445639-22.469282.2538
OLEIC ACID (M+NA)+Oleic acidME211765445639-22.51282.2558
OLEOYL-GLYCEROL (M+H)+MG 18:1ME2117665319879-22.747356.293
OLEOYL-GLYCEROL (M+NA)+MG 18:1ME2117675319879-22.747356.2927
OMEPRAZOLE (M+H)+OmeprazoleME2117684594-11.09345.1147
OMEPRAZOLE SULFONE (2M+NA)+Omeprazole sulfoneME211769145900-12.255361.1086
OMEPRAZOLE SULFONE (M+H)+Omeprazole sulfoneME211770145900-12.262361.1095
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (2M+H)+p-AcetamidophenylglucuronideME21177183944-2.292327.0942
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M+H)+p-AcetamidophenylglucuronideME21177283944-2.291327.0953
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M+NA)+p-AcetamidophenylglucuronideME21177383944-2.288327.0952
PANTOTHENIC ACID (M+H)+Pantothenic acidME2117746613-3.246219.11
PANTOTHENIC ACID (M+NA)+Pantothenic acidME2117756613-3.239219.1106
PHENYLALANINE (M+H)+PhenylalanineME2117766140-2.491165.0765
PHENYLALANINE (M+NA)+PhenylalanineME2117776140-2.531165.0758
PROLINE (M+H)+ProlineME211778145742-0.751115.0636
PROLINE (M+NA)+ProlineME211779145742-0.76115.0657
PROPIONYLCARNITINE (*) (M+H)+CAR 3:0ME211780107738-1.703217.1309
S-ADENOSYL-L-HOMOCYSTEINE (M+H)+S-AdenosylhomocysteineME211781439155-1.574384.1214
SALICYLURIC ACID (M+H)+Salicyluric acidME21178210253-6.197195.0566
SALICYLURIC ACID (M+NA)+Salicyluric acidME21178310253-6.186195.0545
SEBACIC ACID (M+NA)+Sebacic acidME2117845192-12.888202.1222
SEROTONIN (M+H)+SerotoninME2117855202-1.799176.1006
SUBERIC ACID (M+NA)+Suberic acidME21178610457-8.175174.0913
TETRADECENOYLCARNITINE (*) M+CAR 14:1ME21178722833575-18.912370.2959
THEOBROMINE (M+H)+TheobromineME2117885429-3.518180.0644
THEOBROMINE (M+NA)+TheobromineME2117895429-3.497180.0636
THEOPHYLLINE (M+H)+TheophyllineME2117902153-4.403180.0645
THEOPHYLLINE (M+NA)+TheophyllineME2117912153-4.448180.0644
THYROXINE (M+H)+ThyroxineME2117925819-16.244776.6848
TRYPTOPHAN (M+H)+TryptophanME2117936305-3.634204.0887
TRYPTOPHAN (M+NA)+TryptophanME2117946305-3.589204.0885
TYROSINE (M+H)+TyrosineME2117956057-1.367181.0737
TYROSINE (M+NA)+TyrosineME2117966057-1.371181.072
URIC ACID (M+H)+Uric acidME2117971175-1.089168.0273
URIDINE (M+NA)+UridineME2117986029-1.374244.0694
VALINE (M+H)+ValineME2117996287-0.942117.0795
VALINE (M+NA)+ValineME2118006287-0.943117.0773
ZEATIN [ISTD] (M+H)+trans-ZeatinME211801449093-3.951219.1118


Analysis: C18 NEGATIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID
PubChem
Compound_ID
Kegg Id Retention
time/index
m/z ratio
CerP 32:1; [M-H]-@5.07CerP 32:1;O2ME211804--5.07-
CerP 34:1; [M-H]-@5.79CerP 34:1;O2ME211805--5.79-
CerP 34:2; [M-H]-@5.25CerP 34:2;O2ME211806--5.25-
CL 66:1; [M-2H](2-)@6.20CL 66:1ME211802--6.2-
CL 74:7; [M-2H](2-)@6.21CL 74:7ME211803--6.21-
FFA(16:0)Palmitic acidME211807----
FFA(18:0)Stearic acidME2118085281---
FFA(18:1)Octadecenoic acidME211809----
FFA(18:2)Octadecadienoic acidME211810----
FFA(20:0)Arachidic acidME21181110467---
FFA(20:1)Heneicosenoic acidME211812----
FFA(20:2)Eicosadienoic acidME211813----
FFA(20:4) Arachidonic acidArachidonic acidME211814----
FFA(22:0)Behenic acidME2118158215---
FFA(22:1)Docosenoic acidME211816----
FFA(22:2)Docosadienoic acidME211817----
FFA(22:3)Docosatrienoic acidME211818----
FFA(24:0)Lignoceric acidME21181911197---
FFA(24:1)Tetracosenoic acidME211820----
FFA(24:2)Tetracosadienoic acidME211821----
FFA(24:3)Tetracosatrienoic acidME21182252921854---
lysoPE 16:0; [M-H]-@1.64LPE 16:0ME211895--1.64-
lysoPE 18:0; [M-H]-@2.39LPE 18:0ME211896--2.39-
lysoPE 18:1; [M-H]-@1.80LPE 18:1ME211897--1.8-
lysoPE 18:2; [M-H]-@1.34LPE 18:2ME211898--1.34-
lysoPE 20:3; [M-H]-@1.61LPE 20:3ME211899--1.61-
lysoPE 20:4; [M-H]-@1.31LPE 20:4ME211900--1.31-
lysoPE 22:4; [M-H]-@1.92LPE 22:4ME211901--1.92-
lysoPE 22:5; [M-H]-@1.56LPE 22:5ME211902--1.56-
lysoPE 22:6; [M-H]-@1.27LPE 22:6ME211903--1.27-
PA 34:2; [M-H]-@6.19PA 34:2ME211823--6.19-
PC 28:0; [M-Ac-H]-@5.20PC 28:0ME211824--5.2-
PC 30:0; [M-Ac-H]-@5.92PC 30:0ME211825--5.92-
PC 30:1; [M-Ac-H]-@5.38PC 30:1ME211826--5.38-
PC 32:1; [M-Ac-H]-@6.04PC 32:1ME211827--6.04-
PC 32:2; [M-Ac-H]-@5.54PC 32:2ME211828--5.54-
PC 33:1; [M-Ac-H]-@6.39PC 33:1ME211829--6.39-
PC 33:2; [M-Ac-H]-@5.92PC 33:2ME211830--5.92-
PC 34:2; [M-Ac-H]-@6.18PC 34:2ME211831--6.18-
PC 34:3; [M-Ac-H]-@5.74PC 34:3ME211832--5.74-
PC 34:4; [M-Ac-H]-@5.48PC 34:4ME211833--5.48-
PC 35:1; [M-Ac-H]-@6.99PC 35:1ME211834--6.99-
PC 35:2; [M-Ac-H]-@6.50PC 35:2ME211835--6.5-
PC 36:5; [M-Ac-H]-@5.62PC 36:5ME211836--5.62-
PC 37:2; [M-Ac-H]-@7.12PC 37:2ME211837--7.12-
PC 37:3; [M-Ac-H]-@6.69PC 37:3ME211838--6.69-
PC 37:5; [M-Ac-H]-@5.98PC 37:5ME211839--5.98-
PC 38:2; [M-Ac-H]-@7.37PC 38:2ME211840--7.37-
PC 39:6; [M-Ac-H]-@6.36PC 39:6ME211841--6.36-
PC 40:3; [M-Ac-H]-@7.54PC 40:3ME211842--7.54-
PC 40:4; [M-Ac-H]-@7.26PC 40:4ME211843--7.26-
PC 40:5; [M-Ac-H]-@7.00PC 40:5ME211844--7-
PC 40:7; [M-Ac-H]-@6.17PC 40:7ME211845--6.17-
PC 40:8; [M-Ac-H]-@5.76PC 40:8ME211846--5.76-
PE 32:1; [M-H]-@6.19PE 32:1ME211847--6.19-
PE 33:1; [M-H]-@6.49PE 33:1ME211848--6.49-
PE 33:2; [M-H]-@6.02PE 33:2ME211849--6.02-
PE 34:1; [M-H]-@6.80PE 34:1ME211850--6.8-
PE 34:2; [M-H]-@6.35PE 34:2ME211851--6.35-
PE 34:3; [M-H]-@5.95PE 34:3ME211852--5.95-
PE 35:1; [M-H]-@7.06PE 35:1ME211853--7.06-
PE 35:2; [M-H]-@6.63PE 35:2ME211854--6.63-
PE 35:4; [M-H]-@6.01PE 35:4ME211855--6.01-
PE 36:0; [M-H]-@7.80PE 36:0ME211856--7.8-
PE 36:1; [M-H]-@7.39PE 36:1ME211857--7.39-
PE 36:2; [M-H]-@6.92PE 36:2ME211858--6.92-
PE 36:3; [M-H]-@6.49PE 36:3ME211859--6.49-
PE 36:4; [M-H]-@6.16PE 36:4ME211860--6.16-
PE 36:5; [M-H]-@5.93PE 36:5ME211861--5.93-
PE 37:4; [M-H]-@6.61PE 37:4ME211862--6.61-
PE 38:2; [M-H]-@6.77PE 38:2ME211863--6.77-
PE 38:3; [M-H]-@7.19PE 38:3ME211864--7.19-
PE 38:4; [M-H]-@6.89PE 38:4ME211865--6.89-
PE 38:5; [M-H]-@6.47PE 38:5ME211866--6.47-
PE 38:6; [M-H]-@6.08PE 38:6ME211867--6.08-
PE 38:7; [M-H]-@5.99PE 38:7ME211868--5.99-
PE 39:6; [M-H]-@6.52PE 39:6ME211869--6.52-
PE 40:4; [M-H]-@7.37PE 40:4ME211870--7.37-
PE 40:5; [M-H]-@7.06PE 40:5ME211871--7.06-
PE 40:6; [M-H]-@6.87PE 40:6ME211872--6.87-
PE 40:7; [M-H]-@6.32PE 40:7ME211873--6.32-
PE 40:8; [M-H]-@5.89PE 40:8ME211874--5.89-
PG 34:1; [M-H]-@5.89PG 34:1ME211875--5.89-
PG 34:2; [M-H]-@5.48PG 34:2ME211876--5.48-
PG 36:0; [M-H]-@6.91PG 36:0ME211877--6.91-
PG 36:2; [M-H]-@5.89PG 36:2ME211878--5.89-
PI 34:1; [M-H]-@5.71PI 34:1ME211879--5.71-
PI 34:2; [M-H]-@5.28PI 34:2ME211880--5.28-
PI 36:1; [M-H]-@6.33PI 36:1ME211881--6.33-
PI 36:2; [M-H]-@5.93PI 36:2ME211882--5.93-
PI 36:3; [M-H]-@5.43PI 36:3ME211883--5.43-
PI 36:4; [M-H]-@5.27PI 36:4ME211884--5.27-
PI 38:3; [M-H]-@6.12PI 38:3ME211885--6.12-
PI 38:4; [M-H]-@5.89PI 38:4ME211886--5.89-
PI 38:5; [M-H]-@5.41PI 38:5ME211887--5.41-
PI 38:6; [M-H]-@5.16PI 38:6ME211888--5.16-
PI 40:5; [M-H]-@5.97PI 40:5ME211889--5.97-
PI 40:6; [M-H]-@5.80PI 40:6ME211890--5.8-
plasmenyl-PE 32:0; [M-H]-@7.05PE P-32:0ME211904--7.05-
plasmenyl-PE 32:1; [M-H]-@6.53PE P-32:1ME211905--6.53-
plasmenyl-PE 34:0; [M-H]-@7.15PE P-34:0ME211906--7.15-
plasmenyl-PE 34:1; [M-H]-@7.13PE P-34:1ME211907--7.13-
plasmenyl-PE 34:2; [M-H]-@6.66PE P-34:2ME211908--6.66-
plasmenyl-PE 34:3; [M-H]-@6.30PE P-34:3ME211909--6.3-
plasmenyl-PE 36:1; [M-H]-@7.67PE P-36:1ME211910--7.67-
plasmenyl-PE 36:2; [M-H]-@7.24PE P-36:2ME211911--7.24-
plasmenyl-PE 36:3; [M-H]-@6.88PE P-36:3ME211912--6.88-
plasmenyl-PE 36:4; [M-H]-@6.60PE P-36:4ME211913--6.6-
plasmenyl-PE 36:5; [M-H]-@6.25PE P-36:5ME211914--6.25-
plasmenyl-PE 38:1; [M-H]-@8.18PE P-38:1ME211915--8.18-
plasmenyl-PE 38:2; [M-H]-@7.81PE P-38:2ME211916--7.81-
plasmenyl-PE 38:3; [M-H]-@7.49PE P-38:3ME211917--7.49-
plasmenyl-PE 38:4; [M-H]-@7.16PE P-38:4ME211918--7.16-
plasmenyl-PE 38:5; [M-H]-@6.70PE P-38:5ME211919--6.7-
plasmenyl-PE 38:6; [M-H]-@6.49PE P-38:6ME211920--6.49-
plasmenyl-PE 40:2; [M-H]-@8.22PE P-40:2ME211921--8.22-
plasmenyl-PE 40:4; [M-H]-@7.70PE P-40:4ME211922--7.7-
plasmenyl-PE 40:5; [M-H]-@7.38PE P-40:5ME211923--7.38-
plasmenyl-PE 40:6; [M-H]-@7.13PE P-40:6ME211924--7.13-
plasmenyl-PE 42:4; [M-H]-@8.13PE P-42:4ME211925--8.13-
plasmenyl-PE 42:5; [M-H]-@7.83PE P-42:5ME211926--7.83-
plasmenyl-PE 42:6; [M-H]-@7.71PE P-42:6ME211927--7.71-
PS 36:1; [M-H]-@6.45PS 36:1ME211891--6.45-
PS 38:4; [M-H]-@6.05PS 38:4ME211892--6.05-
PS 38:5; [M-H]-@5.57PS 38:5ME211893--5.57-
PS 40:4; [M-H]-@6.44PS 40:4ME211894--6.44-


Analysis: C18 POSITIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID
PubChem
Compound_ID
Kegg Id Retention
time/index
m/z ratio
CE(16:0); [M+NH4]+@10.91CE 16:0ME211928246520-10.91-
CE(16:1); [M+NH4]+@10.62CE 16:1ME211929--10.62-
CE(17:0); [M+NH4]+@11.10CE 17:0ME21193024779605-11.1-
CE(17:1); [M+NH4]+@10.81CE 17:1ME21193124779603-10.81-
CE(18:1); [M+NH4]+@10.86CE 18:1ME2119325283632-10.86-
CE(18:2); [M+NH4]+@10.72CE 18:2ME2119335287939-10.72-
CE(18:3); [M+NH4]+@10.44CE 18:3ME2119356436907-10.44-
CE(18:3); [M+NH4]+@9.24CE 18:3ME2119346436907-10.44-
CE(20:1); [M+NH4]+@11.21CE 20:1ME21193616061337-11.21-
CE(20:2); [M+NH4]+@11.01CE 20:2ME21193716061338-11.01-
CE(20:3); [M+NH4]+@10.71CE 20:3ME21193814274976-10.71-
CE(20:4); [M+NH4]+@10.54CE 20:4ME2119396479222-10.54-
CE(20:5); [M+NH4]+@10.32CE 20:5ME21194010372299-10.32-
CE(20:5); [M+NH4]+@9.15CE 20:5ME21194110372299-10.32-
CE(22:4); [M+NH4]+@10.82CE 22:4ME21194216061341-10.82-
CE(22:5); [M+NH4]+@10.64CE 22:5ME21194342608400-10.64-
CE(22:6); [M+NH4]+@10.42CE 22:6ME21194414274978-10.42-
DG 30:0; [M+NH4]+@7.33DG 30:0ME211945--7.33-
DG 30:1; [M+NH4]+@6.85DG 30:1ME211946--6.85-
DG 32:0; [M+NH4]+@7.88DG 32:0ME211947--7.88-
DG 32:1; [M+NH4]+@7.44DG 32:1ME211948--7.44-
DG 32:2; [M+NH4]+@7.00DG 32:2ME211949--7-
DG 34:0; [M+NH4]+@8.37DG 34:0ME211950--8.37-
DG 34:2; [M+NH4]+@7.52DG 34:2ME211951--7.52-
DG 34:3; [M+NH4]+@7.15DG 34:3ME211952--7.15-
DG 34:4; [M+NH4]+@6.74DG 34:4ME211953--6.74-
DG 35:1; [M+NH4]+@8.13DG 35:1ME211954--8.13-
DG 35:2; [M+NH4]+@7.79DG 35:2ME211955--7.79-
DG 35:3; [M+NH4]+@7.43DG 35:3ME211956--7.43-
DG 36:0; [M+NH4]+@8.84DG 36:0ME211957--8.84-
DG 36:1; [M+NH4]+@8.43DG 36:1ME211958--8.43-
DG 36:2; [M+NH4]+@7.96DG 36:2ME211959--7.96-
DG 36:3; [M+NH4]+@7.62DG 36:3ME211960--7.62-
DG 36:4; [M+NH4]+@7.30DG 36:4ME211961--7.3-
DG 36:5; [M+NH4]+@6.92DG 36:5ME211962--6.92-
DG 38:1; [M+NH4]+@8.65DG 38:1ME211963--8.65-
DG 38:2; [M+NH4]+@8.50DG 38:2ME211964--8.5-
DG 38:3; [M+NH4]+@8.15DG 38:3ME211965--8.15-
DG 38:4; [M+NH4]+@7.86DG 38:4ME211966--7.86-
DG 38:5; [M+NH4]+@7.53DG 38:5ME211967--7.53-
DG 38:6; [M+NH4]+@7.24DG 38:6ME211968--7.24-
DG 40:5; [M+NH4]+@8.01DG 40:5ME211969--8.01-
DG 40:6; [M+NH4]+@7.63DG 40:6ME211970--7.63-
DG 40:7; [M+NH4]+@7.50DG 40:7ME211971--7.5-
lysoPC 14:0; [M+H]+@1.04LPC 14:0ME212173--1.04-
lysoPC 15:0; [M+H]+@1.23LPC 15:0ME21217424779458-1.23-
lysoPC 16:0; [M+H]+@1.53LPC 16:0ME212175--1.53-
lysoPC 16:1; [M+H]+@1.20LPC 16:1ME212176--1.2-
lysoPC 17:0; [M+H]+@1.95LPC 17:0ME21217724779463-1.95-
lysoPC 17:1; [M+H]+@1.41LPC 17:1ME212178--1.41-
lysoPC 18:0; [M+H]+@1.70LPC 18:0ME212180--2.33-
lysoPC 18:0; [M+H]+@2.33LPC 18:0ME212179--2.33-
lysoPC 18:1; [M+H]+@1.76LPC 18:1ME212181--1.76-
lysoPC 18:2; [M+H]+@1.34LPC 18:2ME212182--1.34-
lysoPC 18:3; [M+H]+@1.06LPC 18:3ME212183--1.06-
lysoPC 19:0; [M+H]+@2.78LPC 19:0ME21218424779472-2.78-
lysoPC 20:0; [M+H]+@3.21LPC 20:0ME21218524779473-3.21-
lysoPC 20:1; [M+H]+@2.50LPC 20:1ME212186--2.5-
lysoPC 20:2; [M+H]+@1.91LPC 20:2ME21218752924053-1.91-
lysoPC 20:3; [M+H]+@1.57LPC 20:3ME212188--1.57-
lysoPC 20:4; [M+H]+@1.35LPC 20:4ME212189--1.35-
lysoPC 20:5; [M+H]+@1.00LPC 20:5ME21219011757087-1-
lysoPC 22:0; [M+H]+@4.19LPC 22:0ME21219124779479-4.19-
lysoPC 22:1; [M+H]+@3.37LPC 22:1ME212192--3.37-
lysoPC 22:4; [M+H]+@1.75LPC 22:4ME21219352924039-1.75-
lysoPC 22:5; [M+H]+@1.41LPC 22:5ME212194--1.41-
lysoPC 22:6; [M+H]+@1.23LPC 22:6ME21219510415542-1.23-
lysoPC 24:0; [M+H]+@5.07LPC 24:0ME21219624779481-5.07-
lysoPC 24:1; [M+H]+@4.23LPC 24:1ME21219753480477-4.23-
lysoPC 26:1; [M+H]+@5.06LPC 26:1ME212198--5.06-
MG 17:0; [M+Li]+@3.14MG 17:0ME211972107036-3.14-
MG 20:1; [M+NH4]+@3.06MG 20:1ME211973--3.06-
PC 19:1; [M+H]+@1.74PC 19:1ME21197424778752-1.74-
PC 19:2; [M+H]+@1.40PC 19:2ME211975--1.4-
PC 24:0; [M+H]+@3.65PC 24:0ME211976--3.65-
PC 26:0; [M+H]+@4.43PC 26:0ME211977--4.43-
PC 30:3; [M+H]+@5.20PC 30:3ME211978--5.2-
PC 31:0; [M+Na]+@5.55PC 31:0ME211979--5.55-
PC 32:0; [M+H]+@6.50PC 32:0ME211980--6.5-
PC 32:1; [M+H]+@5.96PC 32:1ME211981--5.96-
PC 32:3; [M+H]+@5.19PC 32:3ME211982--5.19-
PC 32:4; [M+H]+@5.39PC 32:4ME211983--5.39-
PC 33:3; [M+H]+@5.49PC 33:3ME211984--5.49-
PC 34:1; [M+H]+@6.59PC 34:1ME211985--6.59-
PC 34:5; [M+H]+@5.09PC 34:5ME211986--5.09-
PC 34:6; [M+H]+@5.11PC 34:6ME211987--5.11-
PC 35:0; [M+H]+@7.34PC 35:0ME211988--7.34-
PC 35:3; [M+H]+@6.31PC 35:3ME211989--6.31-
PC 35:4; [M+H]+@6.77PC 35:4ME211990--6.77-
PC 35:5; [M+H]+@5.51PC 35:5ME211991--5.51-
PC 36:0; [M+H]+@7.70PC 36:0ME211992--7.7-
PC 36:1; [M+H]+@7.20PC 36:1ME211993--7.2-
PC 36:2; [M+H]+@6.75PC 36:2ME211994--6.75-
PC 36:3; [M+H]+@6.28PC 36:3ME211995--6.28-
PC 36:4; [M+H]+@6.01PC 36:4ME211996--6.01-
PC 36:6; [M+H]+@5.47PC 36:6ME211997--5.47-
PC 36:7; [M+H]+@5.32PC 36:7ME211998--5.32-
PC 37:1; [M+H]+@7.53PC 37:1ME211999--7.53-
PC 37:4; [M+H]+@7.35PC 37:4ME212000--7.35-
PC 37:6; [M+H]+@5.66PC 37:6ME212001--5.66-
PC 38:3; [M+H]+@6.99PC 38:3ME212002--6.99-
PC 38:4; [M+H]+@6.78PC 38:4ME212003--6.78-
PC 38:5; [M+H]+@6.25PC 38:5ME212004--6.25-
PC 38:6; [M+H]+@6.06PC 38:6ME212005--6.06-
PC 38:7; [M+H]+@5.83PC 38:7ME212006--5.83-
PC 38:9; [M+H]+@5.42PC 38:9ME212007--5.42-
PC 39:3; [M+H]+@6.62PC 39:3ME212008--6.62-
PC 39:4; [M+H]+@6.98PC 39:4ME212009--6.98-
PC 39:5; [M+H]+@6.04PC 39:5ME212010--6.04-
PC 39:7; [M+H]+@5.90PC 39:7ME212011--5.9-
PC 40:10; [M+H]+@5.51PC 40:10ME212013--5.51-
PC 40:1; [M+H]+@8.20PC 40:1ME212012--8.2-
PC 40:2; [M+H]+@7.89PC 40:2ME212014--7.89-
PC 40:6; [M+H]+@6.70PC 40:6ME212015--6.7-
PC 40:9; [M+H]+@5.48PC 40:9ME212016--5.48-
PC 42:10; [M+H]+@5.72PC 42:10ME212018--5.72-
PC 42:11; [M+H]+@5.69PC 42:11ME212019--5.69-
PC 42:1; [M+H]+@8.77PC 42:1ME212017--8.77-
PC 42:2; [M+H]+@8.50PC 42:2ME212020--8.5-
PC 42:3; [M+H]+@7.97PC 42:3ME212021--7.97-
PC 42:4; [M+H]+@7.90PC 42:4ME212022--7.9-
PC 42:5; [M+H]+@7.45PC 42:5ME212023--7.45-
PC 42:6; [M+H]+@7.12PC 42:6ME212024--7.12-
PC 42:7; [M+H]+@6.79PC 42:7ME212025--6.79-
PC 42:8; [M+H]+@6.32PC 42:8ME212026--6.32-
PC 42:9; [M+H]+@5.96PC 42:9ME212027--5.96-
PC 44:3; [M+H]+@8.58PC 44:3ME212028--8.58-
PC 44:4; [M+H]+@8.45PC 44:4ME212029--8.45-
PC 44:5; [M+H]+@7.96PC 44:5ME212030--7.96-
PE 21:4; [M+H]+@1.32PE 21:4ME212031--1.32-
plasmenyl-PC 18:0; [M+Na]+@1.75PC P-18:0ME212199--1.75-
plasmenyl-PC 20:0; [M+Na]+@2.49PC P-20:0ME212200--2.49-
plasmenyl-PC 36:4; [M+Na]+@6.50PC P-36:4ME212201--6.5-
plasmenyl-PC 40:0; [M+Na]+@8.27PC P-40:0ME212202--8.27-
plasmenyl-PC 44:4; [M+Na]+@8.24PC P-44:4ME212203--8.24-
SM 28:1; [M]+@3.52SM 18:1;O2/28:1ME212032--3.52-
SM 29:1; [M]+@3.89SM 18:1;O2/29:1ME212033--3.89-
SM 30:0; [M]+@4.62SM 30:0;O2ME21203446891775-4.62-
SM 30:1; [M]+@4.32SM 30:1;O2ME212035--4.32-
SM 32:0; [M]+@5.40SM 32:0;O2ME21203644260138-5.4-
SM 32:1; [M]+@5.03SM 32:1;O2ME21203711433862-5.03-
SM 32:2; [M]+@4.61SM 32:2;O2ME212038--4.61-
SM 33:0; [M]+@5.72SM 33:0;O2ME212039--5.72-
SM 33:1; [M+Na]+@5.42SM 33:1;O2ME21204052931139-5.42-
SM 33:2; [M]+@4.96SM 33:2;O2ME212041--4.96-
SM 34:1; [M]+@5.73SM 34:1;O2ME212042--5.73-
SM 34:2; [M]+@5.20SM 34:2;O2ME212043--5.2-
SM 35:0; [M]+@6.39SM 35:0;O2ME212044--6.39-
SM 35:2; [M]+@5.50SM 35:2;O2ME212045--5.5-
SM 36:1; [M]+@6.45SM 36:1;O2ME21204644260139-6.45-
SM 36:2; [M]+@5.92SM 36:2;O2ME212047--5.92-
SM 37:0; [M]+@7.04SM 37:0;O2ME212048--7.04-
SM 37:1; [M]+@6.83SM 37:1;O2ME212049--6.83-
SM 37:2; [M]+@6.33SM 37:2;O2ME212050--6.33-
SM 38:0; [M]+@7.34SM 38:0;O2ME21205144260131-7.34-
SM 38:1; [M]+@7.05SM 38:1;O2ME212052--7.05-
SM 38:4; [M]+@5.61SM 38:4;O2ME212053--5.61-
SM 39:0; [M]+@7.63SM 39:0;O2ME212054--7.63-
SM 39:1; [M]+@7.13SM 39:1;O2ME212055--7.13-
SM 39:2; [M]+@6.92SM 39:2;O2ME212056--6.92-
SM 40:1; [M]+@7.62SM 40:1;O2ME212057--7.62-
SM 40:2; [M]+@6.97SM 40:2;O2ME212058--6.97-
SM 40:4; [M]+@6.24SM 40:4;O2ME212059--6.24-
SM 40:5; [M]+@5.92SM 40:5;O2ME212060--5.92-
SM 41:1; [M]+@7.95SM 41:1;O2ME212061--7.95-
SM 41:2; [M]+@7.54SM 41:2;O2ME212062--7.54-
SM 41:4; [M]+@6.75SM 41:4;O2ME212063--6.75-
SM 42:0; [M]+@8.39SM 42:0;O2ME21206444260134-8.39-
SM 42:1; [M]+@8.15SM 42:1;O2ME21206544260133-8.15-
SM 42:2; [M]+@7.65SM 42:2;O2ME212066--7.65-
SM 42:4; [M]+@6.82SM 42:4;O2ME212067--6.82-
SM 42:5; [M]+@6.47SM 42:5;O2ME212068--6.47-
SM 43:2; [M]+@8.08SM 43:2;O2ME212069--8.08-
SM 44:1; [M]+@8.68SM 44:1;O2ME212070--8.68-
SM 44:2; [M]+@8.18SM 44:2;O2ME212071--8.18-
TG 40:0; [M+NH4]+@9.44TG 40:0ME212072--9.44-
TG 40:1; [M+NH4]+@9.13TG 40:1ME212073--9.13-
TG 42:0; [M+NH4]+@9.74TG 42:0ME212074--9.74-
TG 42:1; [M+NH4]+@9.48TG 42:1ME212075--9.48-
TG 42:2; [M+NH4]+@9.19TG 42:2ME212076--9.19-
TG 44:1; [M+NH4]+@9.80TG 44:1ME212077--9.8-
TG 44:2; [M+NH4]+@9.51TG 44:2ME212078--9.51-
TG 46:0; [M+NH4]+@10.28TG 46:0ME212079--10.28-
TG 46:1; [M+NH4]+@10.05TG 46:1ME212080--10.05-
TG 46:2; [M+NH4]+@9.81TG 46:2ME212081--9.81-
TG 46:3; [M+NH4]+@9.56TG 46:3ME212082--9.56-
TG 48:0; [M+NH4]+@10.53TG 48:0ME212083--10.53-
TG 48:1; [M+NH4]+@10.30TG 48:1ME212084--10.3-
TG 48:2; [M+NH4]+@10.08TG 48:2ME212085--10.08-
TG 48:3; [M+NH4]+@9.85TG 48:3ME212086--9.85-
TG 49:0; [M+NH4]+@10.65TG 49:0ME212087--10.65-
TG 49:1; [M+NH4]+@10.45TG 49:1ME212088--10.45-
TG 49:2; [M+NH4]+@10.24TG 49:2ME212089--10.24-
TG 49:3; [M+NH4]+@10.02TG 49:3ME212090--10.02-
TG 50:0; [M+NH4]+@10.78TG 50:0ME212091--10.78-
TG 50:1; [M+NH4]+@10.53TG 50:1ME212092--10.53-
TG 50:2; [M+NH4]+@10.32TG 50:2ME212093--10.32-
TG 50:3; [M+NH4]+@10.11TG 50:3ME212094--10.11-
TG 50:4; [M+NH4]+@9.91TG 50:4ME212095--9.91-
TG 50:5; [M+NH4]+@9.72TG 50:5ME212096--9.72-
TG 51:1; [M+NH4]+@10.05TG 51:1ME212098--10.69-
TG 51:1; [M+NH4]+@10.69TG 51:1ME212097--10.69-
TG 51:2; [M+NH4]+@10.48TG 51:2ME212099--10.48-
TG 51:2; [M+NH4]+@9.83TG 51:2ME212100--10.48-
TG 51:3; [M+NH4]+@10.29TG 51:3ME212101--10.29-
TG 51:3; [M+NH4]+@9.62TG 51:3ME212102--10.29-
TG 51:4; [M+NH4]+@10.10TG 51:4ME212104--10.1-
TG 51:4; [M+NH4]+@9.41TG 51:4ME212103--10.1-
TG 51:6; [M+NH4]+@9.63TG 51:6ME212105--9.63-
TG 52:0; [M+NH4]+@11.00TG 52:0ME212106--11-
TG 52:1; [M+NH4]+@10.80TG 52:1ME212107--10.8-
TG 52:2; [M+NH4]+@10.56TG 52:2ME212108--10.56-
TG 52:3; [M+NH4]+@10.36TG 52:3ME212109--10.36-
TG 52:4; [M+NH4]+@10.15TG 52:4ME212110--10.15-
TG 52:5; [M+NH4]+@9.95TG 52:5ME212111--9.95-
TG 52:6; [M+NH4]+@9.80TG 52:6ME212112--9.8-
TG 52:7; [M+NH4]+@9.63TG 52:7ME212113--9.63-
TG 53:1; [M+NH4]+@10.91TG 53:1ME212114--10.91-
TG 53:2; [M+NH4]+@10.08TG 53:2ME212115--10.72-
TG 53:2; [M+NH4]+@10.72TG 53:2ME212116--10.72-
TG 53:3; [M+NH4]+@10.52TG 53:3ME212117--10.52-
TG 53:4; [M+NH4]+@10.33TG 53:4ME212118--10.33-
TG 53:5; [M+NH4]+@10.13TG 53:5ME212119--10.13-
TG 53:6; [M+NH4]+@9.95TG 53:6ME212120--9.95-
TG 53:7; [M+NH4]+@9.72TG 53:7ME212121--9.72-
TG 54:0; [M+NH4]+@11.24TG 54:0ME212122--11.24-
TG 54:1; [M+NH4]+@11.03TG 54:1ME212123--11.03-
TG 54:2; [M+NH4]+@10.82TG 54:2ME212124--10.82-
TG 54:3; [M+NH4]+@10.64TG 54:3ME212125--10.64-
TG 54:4; [M+NH4]+@10.43TG 54:4ME212126--10.43-
TG 54:5; [M+NH4]+@10.21TG 54:5ME212127--10.21-
TG 54:6; [M+NH4]+@10.03TG 54:6ME212128--10.03-
TG 54:7; [M+NH4]+@9.85TG 54:7ME212129--9.85-
TG 54:8; [M+NH4]+@9.69TG 54:8ME212130--9.69-
TG 55:2; [M+NH4]+@10.94TG 55:2ME212131--10.94-
TG 55:3; [M+NH4]+@10.75TG 55:3ME212132--10.75-
TG 55:4; [M+NH4]+@10.54TG 55:4ME212133--10.54-
TG 55:5; [M+NH4]+@10.48TG 55:5ME212134--10.48-
TG 55:6; [M+NH4]+@10.27TG 55:6ME212135--10.27-
TG 55:7; [M+NH4]+@10.09TG 55:7ME212136--10.09-
TG 55:8; [M+NH4]+@9.86TG 55:8ME212137--9.86-
TG 56:10; [M+NH4]+@9.64TG 56:10ME212139--9.64-
TG 56:1; [M+NH4]+@11.27TG 56:1ME212138--11.27-
TG 56:2; [M+NH4]+@11.05TG 56:2ME212140--11.05-
TG 56:3; [M+NH4]+@10.86TG 56:3ME212141--10.86-
TG 56:4; [M+NH4]+@10.70TG 56:4ME212142--10.7-
TG 56:5; [M+NH4]+@10.52TG 56:5ME212143--10.52-
TG 56:6; [M+NH4]+@10.37TG 56:6ME212144--10.37-
TG 56:7; [M+NH4]+@10.17TG 56:7ME212145--10.17-
TG 56:8; [M+NH4]+@9.98TG 56:8ME212146--9.98-
TG 56:9; [M+NH4]+@9.80TG 56:9ME212147--9.8-
TG 57:6; [M+NH4]+@10.49TG 57:6ME212148--10.49-
TG 57:8; [M+NH4]+@10.12TG 57:8ME212149--10.12-
TG 58:10; [M+NH4]+@9.92TG 58:10ME212150--9.92-
TG 58:11; [M+NH4]+@9.76TG 58:11ME212151--9.76-
TG 58:12; [M+NH4]+@9.57TG 58:12ME212152--9.57-
TG 58:2; [M+NH4]+@11.28TG 58:2ME212153--11.28-
TG 58:3; [M+NH4]+@11.10TG 58:3ME212154--11.1-
TG 58:4; [M+NH4]+@10.91TG 58:4ME212155--10.91-
TG 58:5; [M+NH4]+@10.77TG 58:5ME212156--10.77-
TG 58:6; [M+NH4]+@10.57TG 58:6ME212157--10.57-
TG 58:7; [M+NH4]+@10.44TG 58:7ME212158--10.44-
TG 58:8; [M+NH4]+@10.27TG 58:8ME212159--10.27-
TG 58:9; [M+NH4]+@10.12TG 58:9ME212160--10.12-
TG 60:10; [M+NH4]+@10.18TG 60:10ME212162--10.18-
TG 60:11; [M+NH4]+@10.01TG 60:11ME212163--10.01-
TG 60:12; [M+NH4]+@9.90TG 60:12ME212164--9.9-
TG 60:13; [M+NH4]+@9.70TG 60:13ME212165--9.7-
TG 60:1; [M+NH4]+@11.79TG 60:1ME212161--11.79-
TG 60:2; [M+NH4]+@11.51TG 60:2ME212166--11.51-
TG 60:6; [M+NH4]+@10.78TG 60:6ME212167--10.78-
TG 60:8; [M+NH4]+@10.51TG 60:8ME212168--10.51-
TG 60:9; [M+NH4]+@10.33TG 60:9ME212169--10.33-
TG 62:13; [M+NH4]+@9.92TG 62:13ME212170--9.92-
TG 62:14; [M+NH4]+@9.82TG 62:14ME212171--9.82-
TG 62:2; [M+NH4]+@11.78TG 62:2ME212172--11.78-


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