ACCESSION: MSBNK-Eawag-EQ360501
RECORD_TITLE: 2-Toluenesulfonamide; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3605
CH$NAME: 2-Toluenesulfonamide
CH$NAME: o-Toluenesulfonamide
CH$NAME: 2-methylbenzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H9NO2S
CH$EXACT_MASS: 171.03540
CH$SMILES: CC1=CC=CC=C1S(=O)(=O)N
CH$IUPAC: InChI=1S/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)
CH$LINK: CAS
88-19-7
CH$LINK: PUBCHEM
CID:6924
CH$LINK: INCHIKEY
YCMLQMDWSXFTIF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
6658
CH$LINK: COMPTOX
DTXSID7021362
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 189.0689
MS$FOCUSED_ION: PRECURSOR_M/Z 172.0427
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0a4l-3900000000-9a2106675ae7b5aa6dd3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.5
55.0179 C3H3O+ 1 55.0178 0.16
63.0227 C5H3+ 1 63.0229 -4.23
65.0386 C5H5+ 1 65.0386 -0.41
67.0542 C5H7+ 1 67.0542 -0.1
77.0385 C6H5+ 1 77.0386 -0.99
78.0464 C6H6+ 1 78.0464 -0.28
91.0542 C7H7+ 1 91.0542 -0.07
93.0699 C7H9+ 1 93.0699 -0.07
94.0414 C6H6O+ 1 94.0413 0.47
95.0492 C6H7O+ 1 95.0491 0.72
105.0446 C6H5N2+ 1 105.0447 -1.47
106.0413 C7H6O+ 1 106.0413 0.32
107.0491 C7H7O+ 1 107.0491 0.08
108.057 C7H8O+ 1 108.057 0.13
109.0648 C7H9O+ 1 109.0648 0.08
119.0604 C7H7N2+ 1 119.0604 0.21
124.0519 C7H8O2+ 1 124.0519 0.4
155.0161 C7H7O2S+ 1 155.0161 0.02
172.0427 C7H10NO2S+ 1 172.0427 -0.15
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
53.0386 10625.9 1
55.0179 68985.9 6
63.0227 13199.3 1
65.0386 408340.3 39
67.0542 296902.2 29
77.0385 100094.2 9
78.0464 65658.8 6
91.0542 10218104 999
93.0699 22126.3 2
94.0414 16487.1 1
95.0492 105036.6 10
105.0446 36035.1 3
106.0413 1670179.2 163
107.0491 1392245.6 136
108.057 79138.1 7
109.0648 8709633 851
119.0604 8787399 859
124.0519 354445.1 34
155.0161 7032472.5 687
172.0427 119379 11
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