ACCESSION: MSBNK-Eawag-EA017012
RECORD_TITLE: Sotalol; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$SPLASH: splash10-001i-0900000000-52c0f117b0c8ef4e0b76
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0387 C6H5+ 1 77.0386 1.47
79.0543 C6H7+ 1 79.0542 0.67
80.0495 C5H6N+ 1 80.0495 0.05
92.0495 C6H6N+ 1 92.0495 0.05
93.0573 C6H7N+ 1 93.0573 -0.22
106.0652 C7H8N+ 1 106.0651 0.51
107.073 C7H9N+ 1 107.073 0.18
116.0495 C8H6N+ 1 116.0495 0.21
117.0573 C8H7N+ 1 117.0573 0.08
118.0651 C8H8N+ 1 118.0651 -0.05
119.0604 C7H7N2+ 1 119.0604 0.04
119.0729 C8H9N+ 1 119.073 -0.26
132.0681 C8H8N2+ 1 132.0682 -0.45
133.0761 C8H9N2+ 1 133.076 0.64
134.0599 C8H8NO+ 1 134.06 -1.05
134.0838 C8H10N2+ 1 134.0838 -0.07
144.0555 C8H6N3+ 1 144.0556 -0.58
161.1075 C10H13N2+ 1 161.1073 1.15
161.9645 C7NO2S+ 1 161.9644 0.21
175.1232 C11H15N2+ 1 175.123 1.23
176.1308 C11H16N2+ 1 176.1308 0.17
213.0691 C9H13N2O2S+ 1 213.0692 -0.54
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
77.0387 2392.7 2
79.0543 17895.7 17
80.0495 2866.4 2
92.0495 2548.8 2
93.0573 9036.2 8
106.0652 324495.2 315
107.073 185364 180
116.0495 35576.9 34
117.0573 58236.3 56
118.0651 53916.3 52
119.0604 33051.4 32
119.0729 3695 3
132.0681 45010.8 43
133.0761 1026127 999
134.0599 18042 17
134.0838 216073.2 210
144.0555 13541.9 13
161.1075 2842.1 2
161.9645 2184.9 2
175.1232 3337.6 3
176.1308 37165.5 36
213.0691 26822.2 26
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