ACCESSION: MSBNK-Eawag-EA017013
RECORD_TITLE: Sotalol; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 170
CH$NAME: Sotalol
CH$NAME: N-[4-[1-hydroxy-2-(isopropylamino)ethyl]phenyl]methanesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H20N2O3S
CH$EXACT_MASS: 272.1195
CH$SMILES: CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O
CH$IUPAC: InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3
CH$LINK: CAS
3930-20-9
CH$LINK: KEGG
C07309
CH$LINK: PUBCHEM
CID:5253
CH$LINK: INCHIKEY
ZBMZVLHSJCTVON-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5063
CH$LINK: COMPTOX
DTXSID0023589
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 273.1277
MS$FOCUSED_ION: PRECURSOR_M/Z 273.1267
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-053r-0900000000-ade6b1782a916acc1d7e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0385 C6H5+ 1 77.0386 -0.73
79.0542 C6H7+ 1 79.0542 0.17
80.0495 C5H6N+ 1 80.0495 0.18
81.0573 C5H7N+ 1 81.0573 0.36
89.0386 C7H5+ 1 89.0386 0.49
92.0494 C6H6N+ 1 92.0495 -0.28
93.0573 C6H7N+ 1 93.0573 -0.01
106.0652 C7H8N+ 1 106.0651 0.42
107.073 C7H9N+ 1 107.073 0.37
116.0495 C8H6N+ 1 116.0495 0.04
117.0573 C8H7N+ 1 117.0573 0.25
118.0526 C7H6N2+ 1 118.0525 0.77
118.0651 C8H8N+ 1 118.0651 -0.22
119.0604 C7H7N2+ 1 119.0604 0.04
119.0729 C8H9N+ 1 119.073 -0.17
132.0682 C8H8N2+ 1 132.0682 0.15
133.0761 C8H9N2+ 1 133.076 0.42
134.06 C8H8NO+ 1 134.06 -0.6
134.0838 C8H10N2+ 1 134.0838 -0.15
144.0556 C2H12N2O3S+ 1 144.0563 -4.89
161.1077 C10H13N2+ 1 161.1073 2.2
172.9781 C5H3NO4S+ 1 172.9777 2.14
213.0692 C9H13N2O2S+ 1 213.0692 -0.02
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
77.0385 5299.3 8
79.0542 39548.2 60
80.0495 9124 13
81.0573 4173.9 6
89.0386 5421.6 8
92.0494 6387.1 9
93.0573 9403.9 14
106.0652 412479.4 631
107.073 239166.5 366
116.0495 48122.4 73
117.0573 62425.4 95
118.0526 6048.6 9
118.0651 48053.6 73
119.0604 32806.8 50
119.0729 2256.4 3
132.0682 65461.3 100
133.0761 652049.6 999
134.06 18678.6 28
134.0838 63377.2 97
144.0556 14374.1 22
161.1077 2150.8 3
172.9781 1642 2
213.0692 2699.2 4
//
