ACCESSION: MSBNK-Eawag-EQ326005
RECORD_TITLE: 2-Chlorobenzenesulfonamide; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Vogler B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3260
CH$NAME: 2-Chlorobenzenesulfonamide
CH$NAME: 2-chlorobenzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C6H6ClNO2S
CH$EXACT_MASS: 190.98078
CH$SMILES: C1=CC=C(C(=C1)S(=O)(=O)N)Cl
CH$IUPAC: InChI=1S/C6H6ClNO2S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,(H2,8,9,10)
CH$LINK: CAS
6961-82-6
CH$LINK: PUBCHEM
CID:81410
CH$LINK: INCHIKEY
JCCBZCMSYUSCFM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
73458
CH$LINK: COMPTOX
DTXSID2044979
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 4.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 191.988
MS$FOCUSED_ION: PRECURSOR_M/Z 191.9881
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$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-004r-3900000000-40bdf120ab530d7f690c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.17
53.0022 C3HO+ 1 53.0022 0.73
59.0491 C3H7O+ 1 59.0491 -0.36
65.0385 C5H5+ 1 65.0386 -0.72
74.015 C6H2+ 1 74.0151 -0.97
75.0229 C6H3+ 1 75.0229 -0.62
76.0306 C6H4+ 1 76.0308 -1.73
79.0178 C5H3O+ 1 79.0178 -0.77
80.0256 C5H4O+ 1 80.0257 -0.95
84.9839 C4H2Cl+ 1 84.984 -0.4
86.9996 C4H4Cl+ 1 86.9996 -0.39
93.0334 C6H5O+ 1 93.0335 -0.55
94.0413 C6H6O+ 1 94.0413 -0.7
98.0362 C5H6O2+ 1 98.0362 0.09
98.9996 C5H4Cl+ 1 98.9996 0.06
101.0153 C5H6Cl+ 1 101.0153 0.35
108.0206 C6H4O2+ 2 108.0206 0.18
110.9995 C6H4Cl+ 1 110.9996 -0.49
111.044 C6H7O2+ 1 111.0441 -0.59
114.9943 C5H4ClO+ 1 114.9945 -2.25
121.0395 C6H5N2O+ 1 121.0396 -0.9
126.9945 C6H4ClO+ 1 126.9945 -0.31
128.0021 C6H5ClO+ 1 128.0023 -1.75
129.0101 C6H6ClO+ 1 129.0102 -0.53
130.0137 CH7ClN2O3+ 1 130.014 -1.7
130.9716 C5H4ClS+ 1 130.9717 -0.27
139.0057 C6H4ClN2+ 1 139.0058 -0.09
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
50.0151 20520.9 5
53.0022 38814.9 11
59.0491 4095.6 1
65.0385 99727.5 28
74.015 107312.4 31
75.0229 1759261 509
76.0306 15034.4 4
79.0178 28424.9 8
80.0256 4967 1
84.9839 87689.6 25
86.9996 237387 68
93.0334 159962.1 46
94.0413 121399.1 35
98.0362 9151.1 2
98.9996 29372.3 8
101.0153 9350.2 2
108.0206 3473.3 1
110.9995 763294.8 221
111.044 513619.8 148
114.9943 20018.8 5
121.0395 81250.9 23
126.9945 8982.1 2
128.0021 4278.5 1
129.0101 3020296.6 874
130.0137 4146.1 1
130.9716 3922.5 1
139.0057 3449503.3 999
//
