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Analysis: HILIC POSITIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID
PubChem
Compound_ID
Kegg Id Retention
time/index
m/z ratio
1-methylnicotinamide1-Methyl nicotinamideME272357----
2-deoxyadenosineDeoxyadenosineME272352----
2-deoxycytidine-ME272353----
5-adenosylhomocysteine-ME272335----
5-HIAA5-Hydroxyindoleacetic acidME272324----
acetylcarnitineCAR 2:0ME272362----
acetylcholineAcetylcholineME272343----
acetylglycineN-AcetylglycineME272327----
adenosineAdenosineME272349----
alanineAlanineME272302----
allantoinAllantoinME272332----
alpha-glycerophosphocholinesn-Glycero-3-phosphocholineME272342----
anserineAnserineME272377----
anthranilic acid2-Aminobenzoic acidME272333----
arachidonyl_carnitineCAR 20:4ME272374----
arginineArginineME272311----
asparagineAsparagineME272308----
aspartateAspartic acidME272306----
beta-alaninebeta-AlanineME272376----
betaineBetaineME272340----
butyrobetaine3-DehydroxycarnitineME272358----
butyrylcarnitine/isobutyrylcarnitineCAR 4:0ME272365----
carnitineCarnitineME272361----
carnosineCarnosineME272336----
cholineCholineME272341----
cis/trans-hydroxyproline-ME272320----
citrullineCitrullineME272322----
cotinineCotinineME272354----
creatineCreatineME272344----
creatinineCreatinineME272345----
dimethylglycineDimethylglycineME272328----
GABAgamma-Aminobutyric acidME272326----
glutamateGlutamic acidME272307----
glutamineGlutamineME272309----
glycineGlycineME272301----
heptanoylcarnitineCAR 7:0ME272368----
hexanoylcarnitineCAR 6:0ME272367----
hexoses (HILIC pos)-ME272348----
histidineHistidineME272310----
homocysteineHomocysteineME272329----
isoleucineIsoleucineME272315----
kynurenic acidKynurenic acidME272334----
lauroylcarnitineCAR 12:0ME272369----
leucineLeucineME272314----
lysineLysineME272312----
malonylcarnitineCAR DC3:0ME272364----
methionineMethionineME272305----
methionine sulfoxideMethionine sulfoxideME272360----
myristoylcarnitineCAR 14:0ME272370----
N-carbamoyl-beta-alanineUreidopropionic acidME272337----
niacinamideNiacinamideME272339----
NMMA-ME272331----
oleylcarnitineCAR 18:1ME272373----
ornithineOrnithineME272321----
palmitoylcarnitineCAR 16:0ME272371----
phenylalaninePhenylalanineME272316----
pipecolic acidPipecolic acidME272355----
prolineProlineME272319----
propionylcarnitineCAR 3:0ME272363----
putrescinePutrescineME272359----
pyroglutamic acidPyroglutamic acidME272356----
sarcosineSarcosineME272375----
SDMA/ADMA-ME272330----
serineSerineME272303----
serotoninSerotoninME272325----
stearoylcarnitineCAR 18:0ME272372----
taurineTaurineME272323----
thiamineThiamineME272338----
threonineThreonineME272304----
thymidineThymidineME272350----
thyroxineThyroxineME272346----
trimethylamine-N-oxideTrimethylamine N-oxideME272347----
tryptophanTryptophanME272318----
tyrosineTyrosineME272317----
valerylcarnitine/isovalerylcarnitine/2-methylbutyr...CAR 5:0ME272366----
valineValineME272313----
xanthosineXanthosineME272351----


Analysis: HILIC NEGATIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID
PubChem
Compound_ID
Kegg Id Retention
time/index
m/z ratio
2-aminoadipateAminoadipic acidME272378----
2-hydroxyglutarate2-Hydroxyglutaric acidME272434----
3-methyladipate/pimelate-ME272431----
3-phosphoglycerate3-Phosphoglyceric acidME272379----
4-pyridoxate4-Pyridoxic acidME272381----
6-phosphogluconate6-Phosphogluconic acidME272432----
aconitatetrans-Aconitic acidME272382----
adenineAdenineME272383----
adipateAdipic acidME272384----
alpha-glycerophosphatesn-Glycero-3-phosphateME272380----
alpha-hydroxybutyrate2-Hydroxybutyric acidME272433----
alpha-ketoglutarateOxoglutaric acidME272385----
AMPAMPME272386----
cAMP3',5' cyclic AMPME272387----
citrateCitric acidME272388----
CMPCMPME272390----
cystathionineCystathionineME272391----
cytidineCytidineME272392----
dCMPdCMPME272393----
DHAP/glyceraldehyde 3PDihydroxyacetone phosphateME272394----
erythrose-4-phosphateErythrose 4-phosphateME272395----
F1P/F6P/G1P/G6P-ME272396----
fumarate/maleate/alpha-ketoisovalerate-ME272398----
glucuronateGlucuronic acidME272399----
glutathione oxidizedGlutathioneME272400----
glutathione reducedGlutathioneME272401----
glycodeoxycholate/glycochenodeoxycholate-ME272428----
GMPGMPME272402----
guanosineGuanosineME272403----
hexoses (HILIC neg)-ME272397----
hippurateHippuric acidME272404----
hypoxanthineHypoxanthineME272405----
inosineInosineME272406----
inositolMyo-inositolME272435----
isocitrateIsocitric acidME272389----
kynurenineKynurenineME272407----
lactateLactic acidME272408----
lactoseLactoseME272409----
malateMalic acidME272410----
malondialdehydeMalondialdehydeME272436----
NADNAD+ME272411----
NADPNADP+ME272412----
oxalateOxalic acidME272413----
pantothenatePantothenic acidME272414----
PEPPhosphoenolpyruvic acidME272415----
phosphocreatinePhosphocreatineME272430----
ribose-5-P/ribulose5-P-ME272416----
sorbitolSorbitolME272417----
succinate/methylmalonate-ME272418----
sucroseSucroseME272419----
taurocholateTaurocholic acidME272427----
taurodeoxycholate/taurochenodeoxycholate-ME272429----
thymineThymineME272420----
UDP-galactose/UDP-glucose-ME272422----
UMPUMPME272421----
uracilUracilME272423----
urateUric acidME272424----
uridineUridineME272425----
xanthineXanthineME272426----


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
C14:0 CECE 14:0ME272482----
C14:0 LPCLPC 14:0ME272437----
C14:0 SMSM 18:1;O2/14:0ME272468----
C16:0 CECE 16:0ME272484----
C16:0 LPCLPC 16:0ME272439----
C16:0 LPELPE 16:0ME272446----
C16:0 SMSM 18:1;O2/16:0ME272470----
C16:1 CECE 16:1ME272483----
C16:1 LPCLPC 16:1ME272438----
C16:1 SMSM 18:1;O2/16:1ME272469----
C18:0 CECE 18:0ME272488----
C18:0 LPCLPC 18:0ME272442----
C18:0 LPELPE 18:0ME272448----
C18:0 SMSM 18:1;O2/18:0ME272473----
C18:1 CECE 18:1ME272487----
C18:1 LPCLPC 18:1ME272441----
C18:1 LPELPE 18:1ME272447----
C18:1 SMSM 18:1;O2/18:1ME272472----
C18:2 CECE 18:2ME272486----
C18:2 LPCLPC 18:2ME272440----
C18:2 SMSM 18:1;O2/18:2ME272471----
C18:3 CECE 18:3ME272485----
C20:3 CECE 20:3ME272491----
C20:3 LPCLPC 20:3ME272444----
C20:4 CECE 20:4ME272490----
C20:4 LPCLPC 20:4ME272443----
C20:4 LPELPE 20:4ME272449----
C20:5 CECE 20:5ME272489----
C22:0 SMSM 18:1;O2/22:0ME272475----
C22:1 SMSM 18:1;O2/22:1ME272474----
C22:6 CECE 22:6ME272492----
C22:6 LPCLPC 22:6ME272445----
C22:6 LPELPE 22:6ME272450----
C24:0 SMSM 18:1;O2/24:0ME272477----
C24:1 SMSM 18:1;O2/24:1ME272476----
C32:0 PCPC 32:0ME272453----
C32:1 PCPC 32:1ME272452----
C32:2 PCPC 32:2ME272451----
C34:1 DAGDG 34:1ME272479----
C34:1 PCPC 34:1ME272457----
C34:2 DAGDG 34:2ME272478----
C34:2 PCPC 34:2ME272456----
C34:3 PCPC 34:3ME272455----
C34:4 PCPC 34:4ME272454----
C36:1 DAGDG 36:1ME272481----
C36:1 PCPC 36:1ME272462----
C36:2 DAGDG 36:2ME272480----
C36:2 PCPC 36:2ME272461----
C36:3 PCPC 36:3ME272460----
C36:4 PC-APC 16:0_20:4ME272458----
C36:4 PC-BPC 36:4ME272459----
C38:2 PCPC 38:2ME272466----
C38:4 PCPC 38:4ME272465----
C38:5 PC-ME272464----
C38:6 PCPC 38:6ME272463----
C40:6 PCPC 40:6ME272467----
C46:0 TAGTG 46:0ME272495----
C46:1 TAGTG 46:1ME272494----
C46:2 TAGTG 46:2ME272493----
C48:0 TAGTG 48:0ME272499----
C48:1 TAGTG 48:1ME272498----
C48:2 TAGTG 48:2ME272497----
C48:3 TAGTG 48:3ME272496----
C50:0 TAGTG 50:0ME272503----
C50:1 TAGTG 50:1ME272502----
C50:2 TAGTG 50:2ME272501----
C50:3 TAGTG 50:3ME272500----
C52:1 TAGTG 52:1ME272508----
C52:2 TAGTG 52:2ME272507----
C52:3 TAGTG 52:3ME272506----
C52:4 TAGTG 52:4ME272505----
C52:5 TAGTG 52:5ME272504----
C54:1 TAGTG 54:1ME272515----
C54:2 TAGTG 54:2ME272514----
C54:3 TAGTG 54:3ME272513----
C54:4 TAGTG 54:4ME272512----
C54:5 TAGTG 54:5ME272511----
C54:6 TAGTG 54:6ME272510----
C54:7 TAGTG 54:7ME272509----
C56:2 TAGTG 56:2ME272522----
C56:3 TAGTG 56:3ME272521----
C56:4 TAGTG 56:4ME272520----
C56:5 TAGTG 56:5ME272519----
C56:6 TAGTG 56:6ME272518----
C56:7 TAGTG 56:7ME272517----
C56:8 TAGTG 56:8ME272516----
C58:6 TAGTG 58:6ME272525----
C58:7 TAGTG 58:7ME272524----
C58:8 TAGTG 58:8ME272523----


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