Spectrum KO001119 for 4-Hydroxymandelate

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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/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m1/s1
YHXHKYRQLYQUIH-SSDOTTSWSA-N
C8H8O4
168.042258736
O=C(O)C(O)C1=CC=C(O)C=C1

Mass Spectral Metadata

NameValue
KO001119
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 H081
168.04226
API3000, Applied Biosystems
LC-ESI-QQ
MS2
50 V
negative
0.7178106168918892
0.6533793807842062
167
[M-H]-
209.47746107795012 ppm
-0.03498273600001767 Da