Spectrum KO001064 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
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
KO001064
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
40 V
negative
0.36905452907877256
0.1602783455003141
197
[M-H]-
231.20517766493012 ppm
-0.045547419999991234 Da