ACCESSION: MSBNK-Eawag-EQ360509
RECORD_TITLE: 2-Toluenesulfonamide; LC-ESI-QFT; MS2; CE: 180; 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 180 (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: splash10-014i-9000000000-3637b669fadc575f6982
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.77
51.023 C4H3+ 1 51.0229 0.66
52.0183 C3H2N+ 1 52.0182 2.2
52.0308 C4H4+ 1 52.0308 1.7
53.0022 C3HO+ 1 53.0022 0.36
53.9975 C2NO+ 1 53.9974 0.18
54.0101 C3H2O+ 1 54.01 1
61.0073 C5H+ 1 61.0073 -0.27
62.0151 C5H2+ 1 62.0151 0.14
63.0229 C5H3+ 1 63.0229 0.06
64.0308 C5H4+ 1 64.0308 0.44
65.0386 C5H5+ 1 65.0386 -0.25
66.0463 C5H6+ 1 66.0464 -1.69
67.9893 C3O2+ 1 67.9893 -0.3
74.015 C6H2+ 1 74.0151 -1.24
75.0228 C6H3+ 1 75.0229 -1.95
78.0086 C3N3+ 1 78.0087 -1.33
79.0177 C5H3O+ 1 79.0178 -1.66
89.0386 C7H5+ 1 89.0386 -0.19
90.0463 C7H6+ 1 90.0464 -0.8
91.0542 C7H7+ 1 91.0542 -0.07
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
50.0151 398072 81
51.023 559765.7 113
52.0183 6815 1
52.0308 6325.2 1
53.0022 437885.6 89
53.9975 110303.6 22
54.0101 18581.9 3
61.0073 74067.1 15
62.0151 427534.2 87
63.0229 1168494.6 237
64.0308 16258.6 3
65.0386 4905898 999
66.0463 7254.2 1
67.9893 71993.6 14
74.015 20435.6 4
75.0228 19806.4 4
78.0086 24499.2 4
79.0177 6427.7 1
89.0386 70638.7 14
90.0463 8066.3 1
91.0542 405422.5 82
//
