Spectrum KW108004 for Metoprolol

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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/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3
IUBSYMUCCVWXPE-UHFFFAOYSA-N
C15H25NO3
267.18344365999997
OC(COC1=CC=C(C=C1)CCOC)CNC(C)C

Mass Spectral Metadata

NameValue
KW108004
2017.03.12
Erik Emke, Andrea Brunner, KWR
CC BY
Copyright (C) 2017 KWR watercycle research institute
267.1834
Orbitrap Classic, Thermo Scientific
LC-ESI-ITFT
MS2
ESI
CID
65 eV FT-MS
30000
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
8.915 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
2.362689842689888
0.7090470694326203
268.1907
[M+H]+
2.661016955375299 ppm
-7.136599999739701E-4 Da