Spectrum RP015913 for alpha-Hydroxyhippuric 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
InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14)
GCWCVCCEIQXUQU-UHFFFAOYSA-N
C9H9NO4
195.053157768
O=C(O)C(O)N=C(O)C=1C=CC=CC1

Mass Spectral Metadata

NameValue
RP015913
2017.11.29
BGC, Helmholtz Zentrum Muenchen
CC BY
Copyright (C) 2017
195.0532
maXis plus UHR-ToF-MS, Bruker Daltonics
LC-ESI-QTOF
MS2
ESI
CID
40
BEH C18 1.7um, 2.1x100mm, Waters
95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
400 uL/min
3.109 min
Water with 0.1% formic acid
ACN with 0.1% formic acid
Peaks with additional N2/O included
RMassBank 2.4.0
negative
0.7292749540061132
0.3747731899955178
194.0459
[M-H]-
0.09395715123973315 ppm
1.8231999973750135E-5 Da