Spectrum EA017007 for Sotalol

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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/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
2014.01.14
EA017007
Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
CC BY
Copyright (C) 2012 Eawag, Duebendorf, Switzerland
272.1195
LTQ Orbitrap XL Thermo Scientific
LC-ESI-ITFT
MS2
ESI
HCD
90 % (nominal)
7500
XBridge C18 3.5um, 2.1x50mm, Waters
90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
200 ul/min
1.6 min
water with 0.1% formic acid
methanol with 0.1% formic acid
Spline
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 1.3.1
positive
1.9896491641261842
0.664161207491937
273.1267
[M+H]+
2.6855668082508224 ppm
-7.334999999670799E-4 Da