Spectrum MoNA023989 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
Thermo Scientific Orbitrap ID-X
LC-ESI-Orbitrap
Flow Injection
ESI
MS2
HCD (NCE 40%)
C7H7NO2
137.0
137.04768
IROA_DB_for_mona_filtered_exported_addedInfo.msp
negative
2.4828286909591424
0.6875893473692959
136.04038000000003
[M-H]-
0.16512744218184972 ppm
-2.2463999982846872E-5 Da