Spectrum KO001025 for o-Hydroxyhippurate

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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/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
ONJSZLXSECQROL-UHFFFAOYSA-N
C9H9NO4
195.053157768
O=C(O)CN=C(O)C=1C=CC=CC1O

Mass Spectral Metadata

NameValue
KO001025
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 H028
195.05316
API3000, Applied Biosystems
LC-ESI-QQ
MS2
30 V
236.50395876296497 ppm
negative
0.6985245962660279
0.24167292472248206
194
[M-H]-
-0.0458817680000152 Da