Spectrum KO001061 for 4-Hydroxy-3-methoxymandelate

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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
C9H10O5
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
198.05282341999998
O=C(O)C(O)C1=CC=C(O)C(OC)=C1

Mass Spectral Metadata

NameValue
[M-H]-
0.1150191147220182
197
KO001061
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 H056
198.05282
API3000, Applied Biosystems
LC-ESI-QQ
MS2
10 V
negative
0.2238168626729326
231.20517766493012 ppm
-0.045547419999991234 Da