Metabolite Spectrum Library

采用广泛MRM方法进行了代谢物参考谱图数据的采集，构建了一个包含有约14万标准品化合物的参考库







Metabolite MRM Q1 MRM Q3 RT(minutes) Adduct Struct
Triethylamine (BioCAD00000018830)

Triethylamine is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")

102.1277 102.13 7.14 min [M+H]+
Hexylamine (BioCAD00000012106)

Hexylamine is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")

102.1277 102.13 7.14 min [M+H]+
N,N-Dimethylbutylamine (BioCAD00000183287)

N,n-dimethyl-n-butylamine appears as a clear liquid with an ammonia-like odor. Ingestion may irritate or burn the mouth, throat, esophagus and stomach. May cause nausea, vomiting and diarrhea. Inhalation of vapors may irritate the respiratory system and cause pulmonary edema. Contact with the skin may cause burns. Eye contact may cause corrosion to the eyes and contact with the vapor may temporarily blur vision. Vapors heavier than air and may travel considerable distance to a source of ignition and flash back. N,N-dimethylbutylamine is a tertiary amine consisting of n-butane having a dimethylamino substituent at the 1-position.

102.1277 102.13 7.14 min [M+H]+
Nervonyl carnitine (BioCAD00001529594)

102.1277 102.13 6.82 min [M+H]+
Di-N-propylamine (BioCAD00000229064)

Di-n-propylamine is a member of the class of compounds known as dialkylamines. Dialkylamines are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen. Di-n-propylamine is soluble (in water) and a very strong basic compound (based on its pKa). Di-n-propylamine can be found in a number of food items such as wild celery, orange bell pepper, yellow bell pepper, and pepper (c. annuum), which makes di-n-propylamine a potential biomarker for the consumption of these food products.

102.1277 102.13 7.11 min [M+H]+
Diisopropylamine (BioCAD00000180235)

Diisopropylamine appears as a clear colorless liquid with an ammonia-like odor. Flash point 30 °F. Less dense than water. Vapors heavier than air. Toxic oxides of nitrogen produced during combustion. Used to make other chemicals.

102.1277 102.13 6.82 min [M+H]+
2-N-Methylaminopentane (BioCAD00002025701)

102.1277 102.13 6.82 min [M+H]+
4,5-Dihydro-2-methylthiazole (BioCAD00000027247)

4,5-Dihydro-2-methylthiazole is a constituent of various cooked foods

102.0372 102.08 7.4 min [M+H]+
4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine (BioCAD00000570930)

202.1801 102.09 2.75 min [M+H]+
Homoserine lactone (BioCAD00000012172)

L-3-Aminodihydro-2(3H)-furanone is found in pulses. L-3-Aminodihydro-2(3H)-furanone is a constituent of pea Pisum sativum seedlings

102.055 102.09 8.34 min [M+H]+
2-Iminothiolane (BioCAD00000175227)

102.0372 102.08 7.4 min [M+H]+
Diacetylmonoxime (BioCAD00000009849)

A ketoxime obtained via formal condensation of butane-2,3-dione with hydroxylamine. It is a reversible myosin ATPase inhibitor." []

102.055 102.09 8.34 min [M+H]+
4-methyl-3-thiazoline (BioCAD00000230476)

Flavouring compound [Flavornet]

102.0372 102.08 7.4 min [M+H]+
Betaine aldehyde (BioCAD00001526738)

Group A 07/27/04

102.0913 102.09 7.19 min [M+H]+
Gly Leu Lys (BioCAD00001419281)

316.2105 102.11 7.29 min [M]+
Leu Gly Lys (BioCAD00001451383)

316.2105 102.11 7.29 min [M]+
Cyclopentanone (BioCAD00000009151)

Cyclopentanone belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Cyclopentanone is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, cyclopentanone is considered to be an oxygenated hydrocarbon lipid molecule. Cyclopentanone is a cyclic ketone, structurally similar to cyclopentane, consisting of a five-membered ring containing a ketone functional group. Cyclopentanone is a colorless liquid organic compound with a peppermint-like odor. Cyclopentanone is found in various foods, including potato and tomato, and cooked foods, e.g. butter, meats, coffee, roasted peanut. Cyclopentanone is also used as a flavouring ingredient.

102.0913 102.09 7.19 min [M+NH4]+
3(1)-hydroxy-L-isoleucine zwitterion (BioCAD00000560460)

148.0968 102.09 2.12 min [M+H]+
Gly Ile Gln (BioCAD00001459080)

317.1819 102.13 8.67 min [M+H]+
2-amino-4-hydroxy-3,3-dimethylbutanoic acid (BioCAD00002036187)

148.0968 102.09 2.12 min [M+H]+
Ala Asp Ile (BioCAD00001410774)

318.166 102.13 7.77 min [M+H]+
formiminoglycine methyl ester (BioCAD00000773753)

102.0788 102.09 15.93 min [M+H-H2O]+
Asn Ala Ile (BioCAD00001422546)

317.1819 102.13 1.78 min [M+H]+
Gln Leu Gly (BioCAD00001423682)

317.1819 102.13 1.78 min [M+H]+
Ala Asn Leu (BioCAD00001441343)

317.1819 102.13 1.78 min [M+H]+
Asn Leu Ala (BioCAD00001410176)

317.1819 102.13 1.78 min [M+H]+
Glu Leu Leu Pro (BioCAD00001384165)

488.3079 102.09 6.25 min [M+NH4]+
Glu Val Leu Lys (BioCAD00001387381)

488.3079 102.09 6.25 min [M+H]+
Ala Asn Asn (BioCAD00001493682)

317.133 102.11 7.4 min [M]+
N-[Diaminophosphoryloxy-[di(propan-2-yl)amino]phosphoryl]-N-propan-2-ylpropan-2-amine (BioCAD00000185136)

343.2022 102.13 6.07 min [M+H]+