Spectrum KO004204 for Trigonelline

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
WWNNZCOKKKDOPX-UHFFFAOYSA-N
C7H7NO2
137.047678464
O=C([O-])C1=CC=C[N+](=C1)C

Mass Spectral Metadata

NameValue
KO004204
2016.01.19 (Created 2007.07.07, modified 2011.05.10)
Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
KEIO_ID T060
137.04768
API3000, Applied Biosystems
LC-ESI-QQ
MS2
40 V
positive
2.3842937270833504
0.6819072131745504
139
[M+H]+
6793.895942446037 ppm
0.9443515359999992 Da