Return to study ST000541 main page

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
1,2-Benzisothiazolin-3-one-ME15978817520-9.94152.0162
2-AMINOPHENOL2-AminophenolME1597895801-1.74110.0601
2-Hydroxyphenylalanine2-Hydroxy-L-PhenylalanineME1597906950574-3.34182.0809
3,5-Di-tert-butylbenzaldehyde-ME1597916440942-14.29219.1738
3-HYDROXY-3-METHYLGLUTARATE3-Hydroxymethylglutaric acidME1597921662-2.94185.0416
3-HYDROXYKYNURENINEHydroxykynurenineME15979389-3.14225.0864
3-METHOXYTYRAMINE3-MethoxytyramineME1597941669-6.28168.1015
3-UREIDOPROPIONATEUreidopropionic acidME159795111-1.2133.0605
4-AMINOBUTANOATE (GABA)gamma-Aminobutyric acidME159796119-0.81104.0705
4-GUANIDINOBUTANOATE4-Guanidinobutanoic acidME159797500-1.57146.0921
4-IMIDAZOLEACETIC ACIDImidazoleacetic acidME15979896215-0.96127.05
5-AMINOLEVULINIC ACID_R15-Amino-levulinic acidME159799137-0.74132.0653
5-AMINOLEVULINIC ACID_R25-Amino-levulinic acidME159800137-0.84132.0653
5-HYDROXY-L-TRYPTOPHAN5-Hydroxy-tryptophanME159801144-6.84221.0915
5-Hydroxymethyl-2-furaldehyde-ME159802237332-0.73127.0388
5-OXO-L-PROLINEPyroglutamic acidME1598037405-1.77130.0498
6-DEOXY-HEXOSE-ME159804840-0.82187.0572
ADENINEAdenineME159805190-1.41136.0616
ADENOSINEAdenosineME15980660961-5.63268.1033
ALANINE/SARCOSINEAlanine/SarcosineME159807--0.7290.0549
ALDO/KETO-HEXOSEHexoseME159808--0.71203.0521
ALLANTOINAllantoinME159809204-0.8159.0509
AllopurinolAllopurinolME1598102094-6.09137.0456
ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE-ME159811--1.02162.0757
Anthranilate2-Aminobenzoic acidME159812227-8.62120.0443
ASPARTATEAspartic acidME1598135960-0.83134.0445
BETAINEBetaineME159814247-0.8118.086
Bis(2-ethylhexyl) phthalatebis(2-Ethylhexyl)phthalic acidME1598158343-16.62391.283
BOC-D-Phenylalanine-ME159816637610-11.42166.0859
BOC-L-Tyrosine-ME159817117439-10182.0808
BUTYROBETAINE3-DehydroxycarnitineME159818725-1.22146.1173
CARNOSINECarnosineME159819439224-0.73227.1132
CholineCholineME159820305-0.82104.1069
CITRATECitric acidME159821311-1.86215.0157
CITRULLINECitrullineME1598229750-0.78176.1025
CREATINECreatineME159823586-0.89132.0766
Creatine-D3-ME159824--0.89135.0952
CREATININECreatinineME159825588-0.91114.0661
CYTIDINECytidineME1598266175-1.55244.0922
Dibutyl phthalateDibutyl phthalateME1598273026-14.71279.1583
Dicyclohexyl phthalate-ME1598286777-15.67331.1893
DiphenylamineDiphenylamineME15982911487-13.68170.0961
Dipropylene glycol-ME1598306510-6.49157.0832
Dipropyleneglycol dibenzoate-ME15983189272-14.59343.153
D-RiboseRiboseME15983210975657-0.93173.0417
FormylkynurenineN-Formyl-L-kynurenineME159833910-10.67237.0863
GLYCINEGlycineME159834750-0.7676.0393
HYPOXANTHINEHypoxanthineME159835790-1.96137.0456
Isocytosine2-Amino-4-hydroxypyrimidineME15983666950-1.55112.0504
IsovalerylcarnitineCAR(4:0(3Me))ME159837169235-8.11246.1693
Kynurenic AcidKynurenic acidME1598383845-7.69190.0494
L-ARGININEArginineME1598406322-0.7175.1186
L-CARNITINECarnitineME15984110917-0.93162.1121
LEUCINELeucineME159842857-2.46132.1017
L-GLUTAMINEGlutamineME1598435961-0.73147.0761
L-HISTIDINEHistidineME1598446274-0.7156.0765
L-KYNURENINEKynurenineME159845161166-6.48209.0915
L-(+)-Lactic AcidLactic acidME159839612-0.8691.0389
L-Leucine 13C6LeucineME159846--2.46138.1219
L-Leucine-D10-ME15984716213587-2.44142.1645
L-METHIONINEMethionineME1598486137-1.38150.0581
L-Phenylalanine 13C6PhenylalanineME159849--6.23172.106
L-PROLINEProlineME159850145742-0.85116.0705
L-SERINESerineME1598515951-0.7106.0497
L-VALINE/5-AMINOPENTANOATE/L-NORVALINE-ME159852--1.08118.0861
LysoPC (16:0)LPC 16:0ME159853460602-13.55496.3386
LysoPC (16:1)LPC 16:1ME15985424779461-12.8494.323
LysoPC (18:0)LPC 18:0ME159855--14.64524.3699
LysoPE (18:0)LPE 18:0ME159856--14.47482.3232
LysoPE (18:1)LPE 18:1ME1598579547071-13.63480.3075
LysoPE (20:4)_R1LPE 20:4ME159858--13.04502.2917
LysoPE (20:4)_R2LPE 20:4ME159859--12.83502.2918
LysoPE (22:4)LPE 22:4ME159860--13.54530.3225
LysoPE (22:6)LPE 22:6ME159861--13.01526.2917
Methionine SulfoxideMethionine sulfoxideME159862847-0.78166.0529
METHYL BETA-D-GALACTOSIDEMethyl beta-D-galactosideME15986394214-0.99217.0679
METHYL INDOLE-3-ACETATEIndole-3-methyl acetateME15986474706-10.55190.0858
METHYL JASMONATEMethyl jasmonateME1598655281929-11.66225.1479
Monobutyl phthalateMonobutylphthalateME1598668575-12.4223.0958
N1-Methyl-4-pyridone-5-carboxamideN1-Methyl-4-pyridone-3-carboxamideME159868440810-4.86153.0656
N-Acetyl-ArginineN-AcetylarginineME15986967427-1.55217.129
N-ACETYL-L-ALANINEN-AcetylalanineME15987088064-2.18154.0469
N-ACETYL-L-ASPARTIC ACIDN-Acetylaspartic acidME15987165065-1.42176.0551
N-ACETYLPUTRESCINEN-AcetylputrescineME159872122356-1.11131.1176
N-ALPHA-ACETYL-L-LYSINEN(2)-AcetyllysineME15987392907-1.24189.1229
N-BOC-L-Aspartic Acid-ME15987499718-8.51134.0445
N-BOC-L-Tryptophan-ME15987583169-11.45205.0967
N-ButylbenzenesulfonamidePentaethylene glycolME15987619241-11.89214.089
NICOTINAMIDENiacinamideME159877936-1.55123.0552
N-METHYL-D-ASPARTIC ACID_R1N-Methyl-D-aspartic acidME15987822880-0.76148.0601
N-METHYL-D-ASPARTIC ACID_R2N-Methyl-D-aspartic acidME15987922880-0.95148.0602
N-MethylnicotinamideN-MethylnicotinamideME15988064950-0.88137.0707
N(PAI)-METHYL-L-HISTIDINE3-MethylhistidineME15986764969-0.73170.0919
Pantothenic AcidPantothenic acidME1598816613-6.62220.1174
PEG n5Pentaethylene glycolME15988262551-7.06261.1302
PHENETHYLAMINEPhenylethylamineME1598831001-6.87122.0963
PhenylalaninePhenylalanineME1598846140-6.23166.0859
PIPECOLATE/L-PIPECOLIC ACIDPipecolic acidME159885439227-1.17130.0862
ProprionylcarnitineCAR DC3:0ME159886107738-6.68218.1381
PYRIDOXALPyridoxalME1598871050-1.86168.065
SEROTONINSerotoninME1598885202-6.84177.1019
SEROTONIN-NH3SerotoninME1598895202-6.84160.0753
Source Fragment TRP-ME159890--7.63118.0649
Sphingosine (d18:1)SphingosineME1598915280335-13.59300.289
SUCCINATESuccinic acidME1598921110-2.25141.0154
Sulcatol-ME15989320745-8.96129.1273
TAURINETaurineME1598941123-0.8126.022
Taurochenodesoxycholic acid (T-CDCA)Taurochenodeoxycholic acidME159895--10.68464.2818
Taurocholic acid (TCA)_R1Taurocholic acidME159896--10.01516.298
Taurocholic acid (TCA)_R2Taurocholic acidME159897--10.01498.2874
Taurocholic acid (TCA)_R3Taurocholic acidME159898--10.01533.3243
Taurocholic acid (TCA)_R4Taurocholic acidME159899--10.01480.2766
Taurocholic acid (TCA)_R5Taurocholic acidME159900--10.01554.2442
Taurodeoxycholic Acid (T-DCA)_R1Taurodeoxycholic acidME159901--10.79500.3031
Taurodeoxycholic Acid (T-DCA)_R2Taurodeoxycholic acidME159902--10.7517.3296
Tetrahydrothiophene-1-oxideTetrahydrothiophene-1-oxideME1599031128-2.25105.0367
Texanol-ME1599046490-12.56217.1793
THREONINE/HOMOSERINE_R1-ME159905--0.74120.0654
THREONINE/HOMOSERINE_R2-ME159906--0.91120.0654
TRANS-CINNAMATEtrans-Cinnamic acidME159907444539-9.76149.0593
Triethyl phosphateTriethyl phosphateME1599086535-9.32183.0779
TryptophanTryptophanME1599096305-7.63205.0967
TYRAMINETyramineME1599105610-4.51138.0912
URACILUracilME1599111174-1.35113.0345
URATEUric acidME1599121175-1.77169.0353
URIDINEUridineME1599136029-2.74267.058
UROCANATEUrocanic acidME159914736715-1.89139.0501


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
3-(2-HYDROXYPHENYL)PROPANOATE_R13-(2-Hydroxyphenyl)propanoic acidME159915873-8.72165.0556
3-(2-HYDROXYPHENYL)PROPANOATE_R23-(2-Hydroxyphenyl)propanoic acidME159916873-8.5165.0556
3-HYDROXY-3-METHYLGLUTARATE3-Hydroxymethylglutaric acidME1599171662-2.98161.0455
3-Hydroxydecanoic acid3-Hydroxydecanoic acidME15991826612-11.31187.1338
3-METHYL-2-OXOVALERIC ACID3-Methyl-2-oxovaleric acidME15991947-6.87129.0558
3-methyladipic acid3-Methyladipic acidME15992012292-7.85159.0663
3-SULFINO-L-ALANINE3-Sulfino-alanineME1599211549098-0.81152.0023
3-tert-Butyladipic acidSebacic acidME1599225192-9.85201.1132
3-UREIDOPROPIONATEUreidopropionic acidME159923111-1.22131.0461
4-HYDROXYBENZALDEHYDE4-HydroxybenzaldehydeME159924126-8.07121.0296
4-oxoproline4-Oxo-prolineME159925107541-1.78128.0353
6-Hydroxycaproic acid_R16-Hydroxy caproic acidME15992614490-7.99131.0714
6-Hydroxycaproic acid_R26-Hydroxy caproic acidME15992714490-7.68131.0714
ALDOPENTOSEAldopentoseME159928--0.85149.0455
a-LINOLENIC ACIDalpha-Linolenic acidME1599295280934-15.46277.2171
ALLANTOINAllantoinME159930204-0.8157.0366
ALPHA-HYDROXYISOBUTYRIC ACID2-Hydroxyisobutyric acidME15993111671-2.31103.0398
Arachidonic Acid (20:4)Arachidonic acidME159932444899-15.97303.2327
ASCORBIC ACID-2HVitamin CME15993354670067-1.05173.009
ASPARTATEAspartic acidME15993483887-0.84132.0303
AZELAIC ACIDAzelaic acidME1599352266-8.65187.0975
BOC-L-Tyrosine_R1-ME159936--10.01206.0457
BOC-L-Tyrosine_R2-ME159937--10280.1188
C6H12O6-HEXOSE/KETOSE/INOSITOL-ME159938--0.7179.0561
Caffeic AcidCaffeic acidME159939689043-9.28179.0348
CARNOSINECarnosineME159940439224-0.73225.0992
CATECHOLPyrocatecholME159941289-6.98109.0292
Catechol SulfateCatechol sulfateME1599423083879-7.03188.9863
Cholic Acid_R1Cholic acidME159943--11.15453.2858
Cholic Acid_R2Cholic acidME159944--11.16407.2799
CITRAMALATECitramalic acidME1599451081-2.26147.0298
CITRATECitric acidME159946311-1.87191.0197
CITRIC ACID-13C6Citric acidME15994716217547-1.88197.0397
CITRULLINECitrullineME1599489750-0.78174.0883
CREATINECreatineME159949586-0.9130.0622
CYTIDINECytidineME1599506175-1.58242.0782
D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTU...-ME159951--0.73193.0352
Dinoterb (herbicide)-ME15995214994-14.32239.0678
Docosahexaenoic Acid (22:6)DHAME159953445580-15.73327.2328
D-SACCHARIC ACIDGlucaric acidME15995433037-0.74209.0303
Ferulic acid sulfateFerulic acid 4-sulfateME1599556305574-8.24273.0074
GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONEGluconic acid/GulonolactoneME159956--0.74195.0509
GLUCOSE/FRUCTOSE_R1HexoseME159957--0.73215.0327
GLUCOSE/FRUCTOSE_R2HexoseME1599585793-0.73217.0295
GLYCERIC ACIDGlyceric acidME159959439194-0.84105.0191
GLYCOLATEGlycolic acidME159960757-0.875.0082
GuanosineGuanosineME1599616802-6.23282.0843
HEXANESULFONIC ACID-Sulfate-ME159962--8.2579.9566
HYPOXANTHINEHypoxanthineME159963790-1.98135.0312
INDOXYL SULFATEIndoxyl sulfateME15996492769-7.76212.0022
ISOCITRIC ACIDIsocitric acidME1599651198-1.09191.0197
Kynurenic AcidKynurenic acidME1599663845-7.68188.0353
LACTATELactic acidME159967612-1.2189.0237
LACTATE-dimer-ME159968--1.21201.0379
L-CARNITINECarnitineME15996910917-0.94196.0744
L-CYSTEIC ACIDCysteic acidME15997072886-0.74167.9973
L-Cysteine-S-SulfateCysteine-S-sulfateME159971115015-0.77199.9691
L-GLUTAMIC ACIDGlutamic acidME15997233032-0.77146.0459
L-GLUTAMINEGlutamineME1599735961-0.73145.0618
L-HISTIDINEHistidineME1599746274-0.71154.0622
Linoleic Acid (18:2)Linoleic acidME1599755280450-16.22279.2327
L-ISOLEUCINE_R1IsoleucineME1599766306-2.46130.0873
L-ISOLEUCINE_R2IsoleucineME1599776306-2.27130.0873
L-KYNURENINEKynurenineME159978161166-6.49207.0774
LL-2,6-DIAMINOHEPTANEDIOATE2,6-Diaminopimelic acidME159979439283-0.83189.088
L-METHIONINEMethionineME1599806137-1.39148.0438
L-TYROSINETyrosineME1599816057-3.35180.0665
L-VALINEValineME1599826287-1.12116.0717
LysoPC (18:1)LPC 18:1ME159983--13.74566.346
LysoPE (16:0)LPE 16:0ME159984--13.44452.2782
LysoPE (18:0)LPE 18:0ME159985--14.48480.3094
LysoPE (18:1)LPE 18:1ME159986--13.63478.2938
LysoPE (20:4)_R1LPE 20:4ME159987--13.04500.2784
LysoPE (20:4)_R2LPE 20:4ME159988--12.74500.2782
LysoPE (22:6)LPE 22:6ME159989--13.02524.2781
MALATE_R1Malic acidME15999092824-1.21133.0142
MALATE_R2Malic acidME15999192824-1.06133.0143
MEVALOLACTONE-ME15999210428-2.27147.0663
Mono-(2-Ethylhexyl) PhthalateMonoethylhexyl phthalic acidME15999320393-13.54277.1443
Mono-(2-Ethylhexyl) Phthalate DimerMonoethylhexyl phthalic acidME15999420393-13.56540.3304
Monobutyl phthalateMonobutylphthalateME1599958575-11.41221.082
N-ACETYL-DL-GLUTAMIC ACIDN-Acetylglutamic acidME159996185-2.17188.0563
N-ACETYL-DL-SERINEN-AcetylserineME159997352294-1.08146.0458
N-ACETYLGLYCINEN-AcetylglycineME15999810972-1.17116.0352
N-ACETYL-L-ALANINEN-AcetylalanineME15999988064-2.2130.0509
N-ACETYL-L-ASPARTIC ACIDN-Acetylaspartic acidME16000065065-1.42174.0406
N-ACETYL-L-LEUCINEN-AcetylleucineME16000170912-7.76172.098
NALPHA-ACETYL-L-LYSINEN(2)-AcetyllysineME16000292907-1.25187.1087
N-BOC-L-Aspartic Acid_R1-ME160003--8.51232.0825
N-BOC-L-Aspartic Acid_R2-ME160004--8.51158.0095
N-BOC-L-tert-Leucine_R1-ME160005--10.88156.0666
N-BOC-L-tert-Leucine_R2-ME160006--10.88230.1395
N-BOC-L-Tryptophan_R1-ME160007--11.45303.1349
N-BOC-L-Tryptophan_R2-ME160008--11.45229.0617
N-FORMYLGLYCINEN-FormylglycineME16000975606-0.98102.0195
NICOTINAMIDENiacinamideME160010936-1.57121.0407
N-METHYL-L-GLUTAMATEN-Methyl-glutamic acidME160011439377-0.9160.0615
Plasmenyl-LysoPE (P-18:1)LPE P-18:1 or LPE O-18:2ME160012--13.87462.2992
Salicylic Acid-D4Salicylic acidME16001346782907-9.96141.0497
SARCOSINE/BETA-ALANINE-ME160014--0.988.04
SUCCINATESuccinic acidME1600151110-2.27117.0193
SUCCINIC ACID-13C4Succinic acidME16001616213533-2.27121.0328
SulfoacetaldehydeSulfoacetaldehydeME160017160226-0.75122.9758
TAURINETaurineME1600181123-0.72124.0074
Taurocholic acid (TCA)Taurocholic acidME160019--9.99514.2841
Taurodeoxycholic Acid (T-DCA)Taurodeoxycholic acidME160020--10.75498.2895
Tauroursodeoxycholic acid (T-UDCA)_R1Tauroursodeoxycholic acidME160021--10.12498.2895
Tauroursodeoxycholic acid (T-UDCA)_R2Tauroursodeoxycholic acidME160022--9.93498.2896
THREONINE/HOMOSERINE_R1-ME160023--0.71118.051
THREONINE/HOMOSERINE_R2-ME160024--0.81118.051
TryptophanTryptophanME1600256305-7.62203.0826
Tryptophan-2,3,3-D3TryptophanME160026--7.62206.1013
URACILUracilME1600271174-1.35111.0199
URATEUric acidME1600281175-1.79167.0209
URIDINEUridineME1600296029-2.78243.0619
XANTHINEXanthineME1600301188-2.44151.026
Xanthurenic AcidXanthurenic acidME1600315699-7.47204.0299


  logo