Spectrum AU228101 for Acebutolol

Rating: (*)★(*)★(*)★(*)★(*)☆

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
CC BY
35000
AU228101
2018.12.19
Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
Copyright (C) 2018 Department of Chemistry, University of Athens
336.2049074
Bruker maXis Impact
LC-ESI-QTOF
MS2
ESI
CID
10 eV
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
4.660 min
90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
methanol with 0.01% formic acid and 5mM ammonium formate
identity on assigned fragments and MS1
RMassBank 2.10.0
positive
0.084319330043419
0.12164707930472038
337.2122
[M+H]+
2.0087529454709245 ppm
-6.773759999987305E-4 Da