Spectrum UA008703 for Sotalol

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/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3
ZBMZVLHSJCTVON-UHFFFAOYSA-N
C12H20N2O3S
272.1194635
O=S(=O)(NC1=CC=C(C=C1)C(O)CNC(C)C)C

Mass Spectral Metadata

NameValue
UA008703
2017.08.17
Muz M, Kutsarova S, Krauss M, Schulze T, Brack W, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
CC BY
Copyright (C) 2017
Muz M, Kutsarova S, Krauss M, Schulze T, Brack W (2017) Environ. Sci. Technol. 51:1830-1839, DOI:10.1021/acs.est.6b05468. Mutagenicity in surface waters - synergistic effects of carboline alkaloids and aromatic amines
positive
1.6958599323753225
272.1195
LTQ Orbitrap XL Thermo Scientific
LC-ESI-ITFT
MS2
ESI
HCD
90 % (nominal)
30000
Accucore PhenylHexyl 2.6um, 3x150mm, Thermo
90/10 at 0 min, 90/10 at 3.2 min, 5/95 at 21 min, 5/95 at 41 min, 90/10 at 50 min
200 uL/min
3.962 min
water
methanol
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.5.0
0.7365026107114243
273.1267
[M+H]+
2.6855668082508224 ppm
-7.334999999670799E-4 Da