ACCESSION: MSBNK-Eawag-EA017007
RECORD_TITLE: Sotalol; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$SPLASH: splash10-053r-0900000000-422f178f83cadcda84d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0385 C6H5+ 1 77.0386 -0.99
79.0542 C6H7+ 1 79.0542 0.17
80.0495 C5H6N+ 1 80.0495 0.93
81.0573 C5H7N+ 1 81.0573 -0.13
89.0385 C7H5+ 1 89.0386 -0.97
92.0495 C6H6N+ 1 92.0495 0.26
93.0574 C6H7N+ 1 93.0573 1.28
106.0652 C7H8N+ 1 106.0651 0.61
107.073 C7H9N+ 1 107.073 0.18
116.0495 C8H6N+ 1 116.0495 0.55
117.0573 C8H7N+ 1 117.0573 0.34
118.0525 C7H6N2+ 1 118.0525 -0.59
118.0651 C8H8N+ 1 118.0651 0.12
119.0602 C7H7N2+ 1 119.0604 -1.05
132.0683 C8H8N2+ 2 132.0682 0.46
133.0761 C8H9N2+ 1 133.076 0.57
134.0601 C8H8NO+ 1 134.06 0.15
134.0838 C8H10N2+ 1 134.0838 -0.37
144.0555 C8H6N3+ 1 144.0556 -1.21
161.1071 C10H13N2+ 1 161.1073 -1.52
176.13 C11H16N2+ 1 176.1308 -4.66
255.1212 C11H17N3O4+ 1 255.1214 -0.66
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
77.0385 8570.9 9
79.0542 55957.9 63
80.0495 11072.6 12
81.0573 7140 8
89.0385 6593.1 7
92.0495 9390.5 10
93.0574 16771.9 19
106.0652 556659.5 631
107.073 288603.1 327
116.0495 76780.7 87
117.0573 90054.6 102
118.0525 8532.8 9
118.0651 76953 87
119.0602 46162.5 52
132.0683 89528.8 101
133.0761 880406.6 999
134.0601 29288 33
134.0838 88091.4 99
144.0555 22243.5 25
161.1071 4104.8 4
176.13 5656.8 6
255.1212 18542.5 21
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