Spectrum RP022501 for Phenol

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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/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
ISWSIDIOOBJBQZ-UHFFFAOYSA-N
C6H6O
94.041864812
OC=1C=CC=CC1

Mass Spectral Metadata

NameValue
RP022501
2017.10.25
BGC, Helmholtz Zentrum Muenchen
CC BY
Copyright (C) 2017
94.04186
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
3.264 min
Water with 0.1% formic acid
ACN with 0.1% formic acid
Peaks with additional N2/O included
RMassBank 2.4.0
positive
0.3420952519987829
0.31138851761208514
95.0491
[M+H]+
7.730867520098361 ppm
-7.34812000004581E-4 Da