Spectrum RP011801 for Homogentisic 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/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
IGMNYECMUMZDDF-UHFFFAOYSA-N
C8H8O4
168.042258736
O=C(O)CC1=CC(O)=CC=C1O

Mass Spectral Metadata

NameValue
positive
RP011801
2017.10.22
BGC, Helmholtz Zentrum Muenchen
CC BY
Copyright (C) 2017
168.0423
maXis plus UHR-ToF-MS, Bruker Daltonics
LC-ESI-QTOF
MS2
ESI
CID
10
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
1.387 min
Water with 0.1% formic acid
ACN with 0.1% formic acid
Peaks with additional N2/O included
RMassBank 2.4.0
1.5978327726941868
0.7683951391119219
169.0495
[M+H]+
4.31078471106653 ppm
-7.287360000134413E-4 Da