Spectrum PS095303 for Hippuric 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
179.058
C9H9NO3
179.058243148
O=C(O)CNC(=O)C=1C=CC=CC1
InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
QIAFMBKCNZACKA-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
PS095303
Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
Copyright(C) 2008 Plant Science Center, RIKEN
Sawada et al Widely targeted metabolomics based on large-scale MS/MS data for elucidating metabolite accumulation patterns in plants. Plant Cell Physiol(2009) 50:37-47:doi:10.1093/pcp/pcn183
TQD, Waters
Flow-injection QqQ/MS
ESI
Q
Q
LOW-ENERGY CID
30
Q
CENTROID
[M+H]+
MS2
positive
1.013043304605715
0.7307562758802163
180.18
[M+H]+
631.5176601176826 ppm
0.11378685200000405 Da