Spectrum PM002311 for Vanillomandelc acid

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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
198.05
InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)
CGQCWMIAEPEHNQ-UHFFFAOYSA-N
C9H10O5
198.05282341999998
O=C(O)C(O)C1=CC=C(O)C(OC)=C1

Mass Spectral Metadata

NameValue
PM002311
Bourcier S, et al.
Copyright(C) 2012 Plant Science Center, RIKEN
CH3CN/H2O/CH3COOH
QqQ
API 3000
10->40V
ESI
negative
authentic sample
[M-H]-
MS2
0.6931471805599453
1.0
197
[M-H]-
231.20517766493012 ppm
-0.045547419999991234 Da