Spectrum PM005204 for Vanillin

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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
152.05
InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
MWOOGOJBHIARFG-UHFFFAOYSA-N
C8H8O3
152.04734411599998
O=CC1=CC=C(O)C(OC)=C1

Mass Spectral Metadata

NameValue
PM005204
de la Torre-Carbot K, et al.
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/CH3CN/HCOOH
QqQ
API 3000
30V
ESI
negative
Virgin olive oil
[M-H]-
MS2
0.0
NaN
151
[M-H]-
265.35176158931307 ppm
-0.040068115999986276 Da