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]+
Cyclohexane (BioCAD00000009129)

Cyclohexane is found in kohlrabi. Diluent in colour additive mixtures for food us

102.1277 56.05 9.22 min [M+NH4]+
Betaine aldehyde (BioCAD00001526738)

Group A 07/27/04

102.0913 102.09 7.19 min [M+H]+
Tiglic aldehyde (BioCAD00000028844)

Tiglic aldehyde is found in animal foods. Tiglic aldehyde is isolated from chives (Allium schoenoprasum). Also present in onion, tomato, cheeses, Scotch, spearmint oil, tangerine peel oil, cooked chicken and other foods. Tiglic aldehyde is a flavour ingredient trans-2-Methyl-2-butenal is an organic compound with the formula CH3CH=C(CH3)CHO. This colorless liquid is a building block in organic synthesis. It is an , -unsaturated aldehyde related to the better known crotonaldehyde

102.0913 85.06 11.48 min [M+NH4]+
2,3-Dihydro-4-methylfuran (BioCAD00000036690)

2,3-Dihydro-4-methylfuran is found in animal foods. 2,3-Dihydro-4-methylfuran is a constituent of volatiles from cooked ham and beef and of oil from licorice roots (Glycyrrhiza glabra).

102.0913 85.06 11.48 min [M+NH4]+
1-Penten-3-one (BioCAD00000028928)

1-Penten-3-one, also known as ethylvinyl ketone or pentenone, belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. Thus, 1-penten-3-one is considered to be an oxygenated hydrocarbon lipid molecule. It exists as a clear, colorless oil with a boiling point of 68-70 oC. 1-Penten-3-one is a very hydrophobic molecule, practically insoluble in water, but soluble in most organic solvents. 1-Penten-3-one has a spicy, pungent, peppery odor that is also described as being mustard-like, garlic-like or onion-like, This compound also has a peppery, garlic-like, allium-like, mustard-like or onion-like taste. 1-Penten-3-one has been found in the volatile components of human feces (PMID: 21386183) and saliva (PMID: 24421258). Outside of the human body, 1-Penten-3-one has been detected, but not quantified in, several different foods, such as banana fruit, beef, butter, chives, clams, fish, grapes, grapefruit juice, kiwi fruit, milk, oranges, peaches, potatoes, soybeans, strawberries, black tea and tomatoes.

102.0913 85.06 11.48 min [M+NH4]+
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]+
2,3-Dimethyl-2-butene (BioCAD00000626152)

102.1277 85.06 1.75 min [M+NH4]+
Methyl propenyl ketone (BioCAD00000019905)

Methyl propenyl ketone, also known as (3E)-3-penten-2-one or 2-oxo-3-pentene, belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. Thus, methyl propenyl ketone is considered to be an oxygenated hydrocarbon lipid molecule. Methyl propenyl ketone is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Methyl propenyl ketone, with regard to humans, has been found to be associated with several diseases such as nonalcoholic fatty liver disease and ulcerative colitis. Methyl propenyl ketone has also been linked to the inborn metabolic disorder celiac disease. Methyl propenyl ketone is occasionally found as a volatile component of normal human biofluids. It is found as a volatile in the hawthorn fruit upon ripening, and also is part of the scent components of the urine of some animals. Methyl propenyl ketone is a volatile organic compound.

102.0913 67.04 11.48 min [M+NH4]+
(E)-3-methylbutanal oxime (BioCAD00000773343)

102.0913 69.07 1.87 min [M+H]+
(Z)-3-methylbutanal oxime (BioCAD00000773338)

102.0913 69.07 1.87 min [M+H]+
formiminoglycine methyl ester (BioCAD00000773753)

102.0788 102.09 15.93 min [M+H-H2O]+
(E)-2-methylbutanal oxime (BioCAD00000529804)

A 2-methylbutanal oxime in which the oxime double bond has E geometry." []

102.0913 57.02 min [M+H]+
(Z)-2-methylbutanal oxime (BioCAD00000529805)

A 2-methylbutanal oxime in which the oxime double bond has Z geometry." []

102.0913 57.02 min [M+H]+
2-Ethyl-1-butanol (BioCAD00000759039)

Flash point of 137 °F. Less dense than water and slightly soluble in water. Vapors are heavier than air. Used as a solvent and in the manufacture of pharmaceuticals.

102.1039 85.01 2.25 min [M]+
3,3-Dimethyl-2-butanol (BioCAD00000175913)

3,3-Dimethyl-2-butanol is a metabolite found in or produced by Saccharomyces cerevisiae.

102.1039 57 2.25 min [M]+
2-Methyl-1-pentanol (BioCAD00000761347)

2-Methyl-1-pentanol is a natural product found in Nepeta nepetella and Patrinia villosa with data available.

102.1039 85.01 2.25 min [M]+
3-methyl-2-pentanol (BioCAD00000057036)

3-methyl-2-pentanol, also known as 2-Hydroxy-3-methylpentane, is classified as a member of the Secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). 3-methyl-2-pentanol is considered to be soluble (in water) and basic. 3-methyl-2-pentanol can be found in Tea

102.1039 55.05 2.25 min [M]+