ACCESSION: MSBNK-Eawag-EQ326003
RECORD_TITLE: 2-Chlorobenzenesulfonamide; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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: splash10-000i-1900000000-7b785135013c975bb59c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.37
65.0385 C5H5+ 1 65.0386 -0.56
74.015 C6H2+ 1 74.0151 -0.83
75.0228 C6H3+ 1 75.0229 -1.42
79.0178 C5H3O+ 1 79.0178 0.11
84.9838 C4H2Cl+ 1 84.984 -1.81
86.9996 C4H4Cl+ 1 86.9996 -0.51
93.0334 C6H5O+ 1 93.0335 -0.77
94.0413 C6H6O+ 1 94.0413 -0.7
98.0361 C5H6O2+ 1 98.0362 -1.33
101.0153 C5H6Cl+ 1 101.0153 0.06
110.9994 C6H4Cl+ 1 110.9996 -2.02
111.044 C6H7O2+ 1 111.0441 -0.5
114.9944 C5H4ClO+ 1 114.9945 -0.86
121.0396 C6H5N2O+ 1 121.0396 -0.57
126.9945 C6H4ClO+ 1 126.9945 -0.31
128.0021 C6H5ClO+ 1 128.0023 -1.67
129.0101 C6H6ClO+ 1 129.0102 -0.61
130.9716 C5H4ClS+ 1 130.9717 -0.27
132.9589 ClH4NO3S+ 1 132.9595 -4.69
139.0058 C6H4ClN2+ 1 139.0058 0.2
174.9613 C6H4ClO2S+ 1 174.9615 -0.94
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
50.0152 16464.8 2
65.0385 61325.9 10
74.015 16167.2 2
75.0228 149924 24
79.0178 25105.5 4
84.9838 12436.4 2
86.9996 229981.6 38
93.0334 334207.6 55
94.0413 408524.7 67
98.0361 12987.6 2
101.0153 26134.5 4
110.9994 208495.6 34
111.044 1327878 220
114.9944 13277.7 2
121.0396 324095.8 53
126.9945 62233.5 10
128.0021 8751.2 1
129.0101 2058758.2 341
130.9716 23239.6 3
132.9589 9007.1 1
139.0058 6026863.7 999
174.9613 1200472.3 198
//
