Metabolite High Resolution MS/MS Spectral Library

For use with the X500R QTOF system powered by SCIEX OS

The Metabolite HR-MS/MS library contains the high resolution MS/MS spectra in positive and negative ion mode (where appropriate) comprising more than 432 compounds. The high resolution library is designed for library searching against high resolution product ion data generated on the TripleTOF series of instruments. The library is accessible through MasterView 1.1. This kit includes one Metabolite HR-MS/MS Spectral Library 1.0 DVD and a single 1 year expiring license. After the one year expiration, the license must be renewed to continue to have access to the library.

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Compound Name - Positive Compound Name - Negative
(+)-(S)-Carvone(R)-3-Hydroxybutyric acid
(R)-lipoic acid(R)-lipoic acid
1,11-Undecanedicarboxylic acid""1,11-Undecanedicarboxylic acid
1,1-Dimethylbiguanide""1,3,7-Trimethyluric acid
1,3,7-Trimethyluric acid""1,3-Dimethyluric acid
1,3-Dimethyluracil""1,9-Dimethyluric acid
1,3-Dimethyluric acid"11a-Hydroxyprogesterone
1,9-Dimethyluric acid"12-Hydroxydodecanoic acid
11a-Hydroxyprogesterone13-cis-Retinoic acid
12-Hydroxydodecanoic acid17a-Ethynylestradiol
13-cis-Retinoic acid1-Methyladenosine
16b-Hydroxyestradiol1-Methylguanine
16b-Hydroxyestradiol, NH4+"1-Methylhistidine
16-Dehydroprogesterone"2,2-Dimethylsuccinic acid
17a-Ethynylestradiol"2,3-Diaminopropionic acid
17-Hydroxyprogesterone"2,4-Diamino-6-hydroxypyrimidine
1-Methyladenosine"2,4-Dihydroxybenzoic acid
1-Methylguanine"2,5-Furandicarboxylic acid
1-Methylhistidine"2,6-Dihydroxybenzoic acid
2,2-Dimethylsuccinic acid"2-Amino-3-phosphonopropionic acid
2,3-Diaminopropionic acid"2-Aminobenzoic acid
2,4-Diamino-6-hydroxypyrimidine"2-Chlorobenzoic acid
2,4-Dihydroxybenzoic acid"2'-Deoxyguanosine 5'-monophosphate
2,6-Dihydroxybenzoic acid"2-Ethyl-2-Hydroxybutyric acid
2-Amino-3-phosphonopropionic acid2-Furoic acid
2-Aminobenzoic acid2-Furoylglycine
2-Chlorobenzoic acid2-Hydroxy-2-methylbutyric acid
2'-Deoxyguanosine 5'-monophosphate2-Hydroxybutyric acid
2-Furoylglycine2-Hydroxycaproic acid
2-Hydroxyphenethylamine2-Isopropylmalic acid
2-Isopropylmalic acid2-Ketobutyric acid
2-Isopropylmalic acid, NH4+"2-Methyl-3-ketovaleric acid
2-Methoxyestradiol2-Methylglutaric acid
2-Methylglutaric acid2-Phenylaminoadenosine
2-Methylhippuric acid2-Phenylbutyric acid
2-Methylhippuric acid2-Phenylglycine
2-Phenylaminoadenosine2-Pyrocatechuic acid
2-Phenylbutyric acid"3,4,5-Trimethoxycinnamic acid
2-Phenylglycine"3,4-Dihydroxybenzeneacetic acid
2-Piperidinone"3,4-Dihydroxymandelic acid
2-Pyrocatechuic acid"3,5-Diiodo-L-tyrosine
2-Pyrrolidinone3-Aminoisobutanoic acid
3,4,5-Trimethoxycinnamic acid"3-Aminosalicylic acid
3,4-Dihydroxybenzeneacetic acid"3b-Hydroxy-5-cholenoic acid
3,5-Diiodo-L-tyrosine"3-Chlorotyrosine
3-Aminoisobutanoic acid3-Cresotinic acid
3-Chlorotyrosine3-Hexenedioic acid
3-Hexenedioic acid3-Hydroxybenzoic acid
3-Hydroxydodecanoic acid, NH4+"3-Hydroxybutyric acid
3-Hydroxydodecanoic acid3-Hydroxydodecanoic acid
3-Indolepropionic acid3-Indolepropionic acid
3-Methoxybenzenepropanoic acid3-Methoxybenzenepropanoic acid
3-Methoxytyramine3-Methoxytyrosine
3-Methoxytyrosine3-Methyladenine
3-Methyladenine3-Methyladipic acid
3-Methyladipic acid3-Methylhistidine
3-Methylhistidine3-Nitrotyrosine
3-Methylindole3-Oxocholic acid
3-Nitrotyrosine3-Phenoxypropionic acid
3-Phenylbutyric acid3-Phenylbutyric acid
3-Phosphoglyceric acid3-Phosphoglyceric acid
3-Pyridylacetic acid3-Pyridylacetic acid
4-Aminohippuric acid4-Aminohippuric acid
4-Ethylbenzoic acid4-Chlorobenzoic acid
4-Guanidinobutanoic acid4-Ethylbenzoic acid
4-Hydroxy-3-methylbenzoic acid4-Guanidinobutanoic acid
4-Hydroxybenzoic acid4-Hydroxy-3-methylbenzoic acid
4-Hydroxycyclohexylcarboxylic acid4-Hydroxybenzoic acid
4-Hydroxyproline4-Hydroxycyclohexylcarboxylic acid
4-Methoxycinnamic acid4-Hydroxyphenylpyruvic acid
5alpha-Cholestanone4-Hydroxyproline
5-Aminolevulinic acid4-Methoxycinnamic acid
5-Aminopentanoic acid4-Methoxycinnamic acid
5-Hydroxyindoleacetic acid4-Methylcatechol
5-Hydroxylysine5-Aminolevulinic acid
5-Hydroxymethyluracil5-Aminopentanoic acid
5-Methoxydimethyltryptamine5-Hydroxylysine
5-Methoxytryptamine5-Hydroxymethyluracil
5-Methoxytryptophan5-Methoxysalicylic acid
5-Methoxytryptophol5-Methoxytryptamine
5'-Methylthioadenosine5-Methoxytryptophan
5-Thymidylic acid5-Methoxytryptophol
6-Dimethylaminopurine5'-Methylthioadenosine
6-Hydroxydopamine5-Phenylvaleric acid
6-Hydroxynicotinic acid5-Thymidylic acid
6-Methyladenine6-Dimethylaminopurine
6-Phosphogluconic acid6-Hydroxydopamine
7-Ketocholesterol6-Hydroxynicotinic acid
7-Methylguanine6-Methyladenine
7-Methylxanthine6-Methyladenine
9-Methyluric acid6-Phosphogluconic acid

Compound Name - Positive Compound Name - Negative
Acetaminophen7a-Hydroxy-3-oxo-5b-cholanoic acid
Acetylcysteine7-Methylguanine
Acetylglycine7-Methylxanthine
Adenine9-Methyluric acid
AdenosineAcetaminophen
Adenosine 2',3'-cyclic phosphate"Acetylcysteine
Adenosine monophosphateAcetylglycine
Adenosine triphosphateAdenine
ADPAdenosine
Allantoin"Adenosine 2',3'-cyclic phosphate
All-trans-retinoic acidAdenosine monophosphate
Alpha-Aspartyl-lysineAdenosine triphosphate
Alpha-LactoseADP
Alpha-Linolenic acidAllantoic acid
Aminoadipic acidAllantoin
Aminocaproic acidAllose
Androstanedione,NH4+"All-trans-retinoic acid
AndrostanedioneAlpha-Aspartyl-lysine
Androstenedione, NH4+"Alpha-D-Glucose
AndrostenedioneAlpha-Hydroxyhippuric acid
Androsterone, NH4+"Alpha-Hydroxyisobutyric acid
AndrosteroneAlpha-ketoisovaleric acid
Argininosuccinic acidAlpha-Lactose
Ascorbic acidAlpha-Linolenic acid
AspartameAminoadipic acid
AtenololAminocaproic acid
Azelaic acidArachidic acid
BenzamideArgininosuccinic acid
BenzocaineAscorbic acid
Beta-AlanineAspartame
BetaineAspirin
Beta-LeucineAzelaic acid
Beta-N-AcetylglucosamineBenzenebutanoic acid
BiocytinBeta-Alanine
BiotinBeta-Leucine
Caffeic acidBeta-N-Acetylglucosamine
CanrenoneBilirubin
CarnosineBiocytin
ChalconeBiotin
Chenodeoxycholic acidButyric acid
Chlorogenic acidCaffeic acid
CholestenoneCapric acid
Cinnamic acidCaprylic acid
Citraconic acidCarnosine
Citric acidCellobiose
CitrullineChenodeoxycholic acid
ClotrimazoleChlorogenic acid
Coproporphyrin ICholesterol sulfate
CortexoloneCholic acid
CorticosteroneCinnamic acid
Cortisol"cis,cis-Muconic acid
CortisoneCitraconic acid
CotinineCitric acid
CotinineCitrulline
CreatineCoproporphyrin I
CreatinineCortexolone
Cyclic AMPCorticosterone
Cytidine monophosphateCortisol
Cytidine triphosphateCortisone
Cytidine triphosphateCreatine
CytosineCreatinine
DaidzeinCyclic AMP
D-AlanineCytidine monophosphate
D-Alpha-aminobutyric acidCytidine triphosphate
DanazolCytosine
D-ArabitolDaidzein
dCMPDaidzein
DehydroepiandrosteroneD-Alanine
Delta-HexanolactoneD-Alpha-aminobutyric acid
Deoxyadenosine monophosphateD-Arabitol
Deoxycorticosterone, NH4+"D-Arginine
DeoxycorticosteronedCMP
DeoxycytidineDehydroascorbic acid
DeoxyguanosineDeoxyadenosine monophosphate
DeoxyinosineDeoxycholic acid
DeoxyuridineDeoxycytidine
DextromethorphanDeoxyguanosine
D-GlutamineDeoxyinosine
dGTPDesaminotyrosine
Diaminopimelic acidD-Fructose
DiethanolamineD-Galactose
DiethylthiophosphateD-Glucose
Dihydrouracil"D-Glucurono-6,3-lactone
Dimethyl sulfoneD-Glutamine
DimethylglycinedGTP
DiphenhydramineDiaminopimelic acid
DL-2-Aminooctanoic acidDiethylthiophosphate
D-LysineDihydrouracil
Dodecanedioic acidDimethylglycine
Dodecanedioic acid, NH4+"Dimethylmalonic acid
DopamineDL-2-Aminooctanoic acid
DoxylamineD-Lactic acid
D-PantethineD-Lysine
D-PantethineD-Mannose
D-XylitolDodecanedioic acid
Ellagic acidDodecanoic acid
EpicatechinDopamine
EstriolD-Pantethine
EstroneD-Ribose 5-phosphate
Estrone, NH4+"D-Tagatose
EthenodeoxyadenosineD-threo-Isocitric acid
FADD-Xylitol
FamotidineD-Xylose
FAPy-adenineD-Xylulose
Flavin MononucleotideElaidic acid
FurosemideEllagic acid

Compound Name - Positive Compound Name - Negative
GalactitolEpicatechin
Galactonic acidErucic acid
Gamma-Aminobutyric acidErythritol
Gamma-ButyrolactoneEstradiol
Gamma-CaprolactoneEstriol
GenisteinEstrone
Gluconic acidFAD
GluconolactoneFamotidine
Glucosamine 6-phosphateFAPy-adenine
Glucose 1-phosphateFlavin Mononucleotide
Glucose 6-phosphateFructose 6-phosphate
Glutaric acidFumaric acid
GlutathioneFurosemide
Glycerol 3-phosphateGalactitol
GlycerophosphocholineGalactonic acid
GlycineGalacturonic acid
Glycocholic acidGallic acid
Glycyl-glycineGamma-Aminobutyric acid
Glycyl-L-leucineGenistein
GlycylprolineGentisic acid
Glycyrrhetinic acidGlucaric acid
GuaifenesinGluconic acid
Guanidinosuccinic acidGluconolactone
GuanosineGlucosamine 6-phosphate
Guanosine diphosphateGlucose 1-phosphate
Guanosine monophosphateGlucose 6-phosphate
Guanosine triphosphateGlutaric acid
Hematoporphyrin IXGlutathione
HesperidinGlyceric acid
Hexadecanedioic acidGlycerol 3-phosphate
Hippuric acidGlycerophosphocholine
HistamineGlycine
HomocitrullineGlycocholic acid
Homogentisic acidGlycyl-glycine
Homo-L-arginineGlycyl-L-leucine
Homovanillic acidGlycylproline
Hydrocinnamic acid, NH4+"Glycyrrhetinic acid
Hydrocinnamic acidGuaiacol
HydroxykynurenineGuanidinosuccinic acid
HypotaurineGuanosine
IbuprofenGuanosine diphosphate
Imidazoleacetic acidGuanosine monophosphate
ImipramineGuanosine triphosphate
Indole-3-carboxylic acidHematoporphyrin IX
Indoleacetic acidHemin
Indoleacrylic acidHeptadecanoic acid
Indolelactic acid, NH4+"Hesperidin
Indolelactic acidHexadecanedioic acid
IndoxylHippuric acid
InosineHistamine
Inosinic acidHomocitrulline
IodotyrosineHomogentisic acid
Isocitric acidHomo-L-arginine
IsoeugenolHomovanillic acid
Isoferulic acidHydrochlorothiazide
IsovalerylglycineHydrocinnamic acid
IsoxanthopterinHydroxykynurenine
KaempferolHydroxyphenyllactic acid
L-AcetylcarnitineHydroxypropionic acid
L-AlanineHyodeoxycholic acid
L-AlloisoleucineHypotaurine
L-Alpha-aminobutyric acidIbuprofen
LansoprazoleImidazoleacetic acid
L-ArabitolIndole-3-carbinol
L-ArginineIndole-3-carboxylic acid
L-AsparagineIndoleacetic acid
L-Aspartyl-L-phenylalanineIndoleacrylic acid
L-CarnitineIndolelactic acid
L-CystathionineIndoxyl
L-CysteineInosine
L-Dihydroorotic acidInosine triphosphate
LevofloxacinInosinic acid
L-Glutamic acidIodotyrosine
L-GlutamineIsocitric acid
L-HistidineIsoeugenol
L-HistidinolIsoferulic acid
L-Homocysteic acidIsomaltose
L-HomoserineIsovalerylglycine
LiothyronineIsoxanthopterin
LipoamideItaconic acid
L-IsoleucineKaempferol
L-LeucineKetoleucine
L-LysineL-3-Phenyllactic acid
L-MethionineLactulose
L-NorleucineL-Alanine
LoratadineL-Alloisoleucine
L-PhenylalanineL-Alpha-aminobutyric acid
L-ProlineLansoprazole
L-SerineL-Arabitol
L-ThreonineL-Arginine
L-TryptophanL-Asparagine
L-TyrosineL-Aspartyl-L-phenylalanine
LuteolinL-Cystathionine
L-ValineL-Cysteine

Compound Name - Positive Compound Name - Negative
MaltitolL-Dihydroorotic acid
MaltotrioseLeucinic acid
m-Aminobenzoic acidLevofloxacin
MannitolLevulinic acid
MedroxyprogesteroneL-Fucose
MelatoninL-Glutamic acid
MenadioneL-Glutamine
Mesoporphyrin IXL-Histidine
Methionine sulfoxideL-Histidinol
MethylcysteineL-Homocysteic acid
Methylglutaric acidL-Homoserine
MethylguanidineLinoleic acid
Methylsuccinic acidLiothyronine
MetoprololL-Isoleucine
Monoethyl malonic acidLithocholic acid
Monomethyl glutaric acidL-Leucine
N-Acetyl-D-glucosamineL-Lysine
N-Acetylgalactosamine, NH4+"L-Malic acid
N-AcetylgalactosamineL-Methionine
N-Acetylglutamic acidL-Norleucine
N-Acetyl-L-alanineL-Phenylalanine
N-Acetyl-L-methionineL-Proline
N-Acetyl-L-phenylalanineL-Serine
N-AcetylmannosamineL-Sorbose
N-Acetylneuraminic acidL-Threonine
N-AcetylputrescineL-Tryptophan
N-AcetylserotoninL-Tyrosine
NADHLuteolin
N-Alpha-acetyllysineL-Valine
NaproxenMalic acid
N-Formyl-L-methionineMalonic acid
NiacinamideMaltitol
Nicotinic acidMaltotriose
Nicotinuric acidm-Aminobenzoic acid
N-Methyl-a-aminoisobutyric acidMandelic acid
N-MethylnicotinamideMannitol
NormetanephrineMannose 6-phosphate
Nutriacholic acidm-Chlorobenzoic acid
OmeprazoleMedroxyprogesterone
OrnithineMelatonin
Orotic acidMelibiose
o-TyrosineMesaconic acid
p-Aminobenzoic acidMesoporphyrin IX
p-Anisic acidMethionine sulfoxide
Pantothenic acidMethylcysteine
PC(16:0/16:0)Methylglutaric acid
Perillic acidMethylmalonic acid
PhenylacetylglycineMethylsuccinic acid
PhenylephrineMevalonic acid
PhenylpropanolamineMonomethyl glutaric acid
PhloretinMyoinositol
PhosphocreatineMyristic acid
Phosphoenolpyruvic acidN-Acetyl-D-glucosamine
PhosphonoacetateN-Acetylgalactosamine
PhosphorylcholineN-Acetylglutamic acid
PhosphoserineN-Acetyl-L-alanine
Phthalic acidN-Acetyl-L-methionine
Picolinic acidN-Acetyl-L-phenylalanine
Pimelic acidN-Acetylmannosamine
Pipecolic acidN-Acetylneuraminic acid
Pregnenolone sulfateN-Acetylputrescine
Pregnenolone sulfate, NH4+"N-Acetylserotonin
PropranololNADH
PurineN-Alpha-acetyllysine
Pyridoxal 5'-phosphateNaproxen
PyridoxamineNervonic acid
PyridoxineN-Formyl-L-methionine
Pyroglutamic acidNiacinamide
Pyrrole-2-carboxylic acidNicotinic acid
Pyrrolidonecarboxylic acidNicotinuric acid
QuercetinN-Methylhydantoin
Quinaldic acidNonadecanoic acid
Quinolinic acidNormetanephrine

Compound Name - Positive Compound Name - Negative
RaffinoseNutriacholic acid
RanitidineOctadecanedioic acid
RetinalOleic acid
RiboflavinOmeprazole
RibothymidineOrnithine
RutinOrotic acid
Sarcosineo-Tyrosine
ScopolamineOxoadipic acid
Senecioic acidOxoglutaric acid
SerotoninPA(16:0/16:0)
Sorbitolp-Aminobenzoic acid
Sphinganinep-Anisic acid
Suberic acidPantothenic acid
Succinic acidPentadecanoic acid
SuccinylacetonePerillic acid
Succinylacetone, NH4+"Phenylacetaldehyde
TaurinePhenylacetylglycine
Taurocholic acidPhenylephrine
Taurodeoxycholic acidPhenylglyoxylic acid
TestosteronePhenylpropiolic acid
TheobrominePhloretin
ThymidinePhosphocreatine
ThyminePhosphoenolpyruvic acid
trans-Cinnamic acidPhosphonoacetate
trans-Ferulic acidPhosphoserine
Traumatic acidPhthalic acid
TriamterenePicolinic acid
TrigonellinePimelic acid
TrimethylaminePipecolic acid
TrimethylaminePregnenolone sulfate
Trimethylamine N-oxideProtocatechuic acid
TryptaminePurine
TryptophanolPyridoxal 5'-phosphate
TyraminePyridoxamine
Undecanedioic acidPyridoxine
UracilPyroglutamic acid
UreaPyrrole-2-carboxylic acid
Ureidosuccinic acidPyrrolidonecarboxylic acid
UridineQuercetin
Uridine 5'-monophosphateQuinaldic acid
Urocanic acidQuinic acid
UvaolQuinolinic acid
Vanillic acidRaffinose
VerapamilRanitidine
Vitamin D3, NH4+"Retinal
Vitamin D3Rhamnose
XanthosineRibitol
3,5-Diiodothyronine"Riboflavin
5-Methoxysalicylic acidRibonolactone
Allantoic acidRibothymidine
Allantoic acid, [M+Na]+"Salicin
Alpha-Hydroxyhippuric acidSalicylic acid
Alpha-Hydroxyhippuric acid, [M+Na]+"Sarcosine
Benzenebutanoic acid, [M+NH4]+"Scopolamine
D-Fructose, [M+NH4]+"Scyllitol
D-Ribose 5-phosphate, [M+Na]+"Sebacic acid
D-Ribose 5-phosphateSenecioic acid
Elaidic acid, [M+NH4]+"Shikimic acid
EpinephrineSorbitol
Galacturonic acid, [M+Na]+"Stachyose
Hyodeoxycholic acid, [M+NH4]+"Stearic acid
Lithocholic acid, [M+NH4]+"Suberic acid
L-Sorbose, [M+Na]+"Succinic acid
Mannose 6-phosphateSuccinic acid semialdehyde
Mannose 6-phosphate, [M+Na]+"Succinylacetone
RibitolSucrose
Uridine 5'-diphosphateTaurine
Ursodeoxycholic acid, [M+NH4]+"Taurocholic acid
Taurodeoxycholic acid
Tetradecanedioic acid
Thymidine
Thymidine 5'-triphosphate
Thymine
trans-Aconitic acid
trans-Cinnamic acid
trans-Ferulic acid
Traumatic acid
Trehalose
Triamterene
Tridecanoic acid
Trigonelline
Tryptamine
Tryptophanol
Turanose
Tyramine
Undecanedioic acid
Undecanoic acid
Uracil
Urea
Ureidosuccinic acid
Uridine
Uridine 5'-diphosphate
Uridine 5'-monophosphate
Uridine diphosphate glucose
Urocanic acid
Ursodeoxycholic acid
Vaccenic acid
Valproic acid
Vanillic acid
Vanillylmandelic acid
Xanthosine