Spectrum KW107302 for Carbamazepine10,11-epoxide

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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/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)
ZRWWEEVEIOGMMT-UHFFFAOYSA-N
C15H12N2O2
252.089877624
N=C(O)N1C=2C=CC=CC2C3OC3C=4C=CC=CC41

Mass Spectral Metadata

NameValue
CC BY
KW107302
2017.03.12
Erik Emke, Andrea Brunner, KWR
Copyright (C) 2017 KWR watercycle research institute
252.0899
Orbitrap Classic, Thermo Scientific
LC-ESI-ITFT
MS2
ESI
CID
35 eV FT-MS
7500
XBridge C18 3.5um, 2.1x150mm, Waters
95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min
300 uL/min
12.085 min
water with 0.05% formic acid
acetonitrile with 0.05% formic acid
identity
Peaks with additional N2/O included
RMassBank 2.2.0
positive
0.8872865684611754
0.5513021419504469
253.0972
[M+H]+
2.55879559319395 ppm
-6.476240000097278E-4 Da