Spectrum AU228112 for Acebutolol

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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/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
GOEMGAFJFRBGGG-UHFFFAOYSA-N
C18H28N2O4
336.204907376
O=C(C1=CC(N=C(O)CCC)=CC=C1OCC(O)CNC(C)C)C

Mass Spectral Metadata

NameValue
AU228112
2018.12.20
Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
CC BY
Copyright (C) 2018 Department of Chemistry, University of Athens
336.2049074
Bruker maXis Impact
LC-ESI-QTOF
MS2
ESI
CID
Ramp 25.4-38.1 eV
35000
Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
4.980 min
90:10 water:methanol with 5mM ammonium acetate
methanol with 5mM ammonium acetate
identity on assigned fragments and MS1
RMassBank 2.10.0
negative
0.7663694005888395
0.6975794905024582
335.1976
[M-H]-
0.09360448875906215 ppm
-3.137599998126461E-5 Da