Spectrum RP012003 for Pyrocatechol

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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/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
YCIMNLLNPGFGHC-UHFFFAOYSA-N
C6H6O2
110.036779432
OC=1C=CC=CC1O

Mass Spectral Metadata

NameValue
RP012003
2017.10.22
BGC, Helmholtz Zentrum Muenchen
CC BY
Copyright (C) 2017
110.0368
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
2.563 min
Water with 0.1% formic acid
ACN with 0.1% formic acid
Peaks with additional N2/O included
RMassBank 2.4.0
positive
0.5853971204375524
0.8445495226059362
111.0441
[M+H]+
5.8484151792216155 ppm
-6.494320000030029E-4 Da