ACCESSION: MSBNK-Eawag-EQ326004
RECORD_TITLE: 2-Chlorobenzenesulfonamide; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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: splash10-002r-1900000000-9992cfcd9897b20011d3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.97
53.0022 C3HO+ 1 53.0022 0.17
59.0491 C3H7O+ 1 59.0491 -0.53
65.0385 C5H5+ 1 65.0386 -1.33
74.015 C6H2+ 1 74.0151 -1.64
75.0229 C6H3+ 1 75.0229 -0.75
79.0178 C5H3O+ 1 79.0178 -0.39
80.0256 C5H4O+ 1 80.0257 -0.95
84.9839 C4H2Cl+ 1 84.984 -0.87
86.9996 C4H4Cl+ 1 86.9996 -0.51
93.0334 C6H5O+ 1 93.0335 -0.66
94.0413 C6H6O+ 1 94.0413 -0.7
98.0363 C5H6O2+ 1 98.0362 0.3
98.9995 C5H4Cl+ 1 98.9996 -0.55
101.0152 C5H6Cl+ 1 101.0153 -0.44
110.9995 C6H4Cl+ 1 110.9996 -0.76
111.044 C6H7O2+ 1 111.0441 -0.68
114.9945 C5H4ClO+ 1 114.9945 -0.51
121.0396 C6H5N2O+ 1 121.0396 -0.74
126.9946 C6H4ClO+ 1 126.9945 0.25
129.0101 C6H6ClO+ 1 129.0102 -0.61
130.9718 C5H4ClS+ 1 130.9717 0.65
131.0143 C3H5N3OS+ 1 131.0148 -3.39
139.0058 C6H4ClN2+ 1 139.0058 0.06
174.9614 C6H4ClO2S+ 1 174.9615 -0.65
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
50.0151 16132.7 3
53.0022 15265.2 3
59.0491 4806.4 1
65.0385 70926.6 15
74.015 42438.4 9
75.0229 554700.5 117
79.0178 31563.8 6
80.0256 12381.4 2
84.9839 23403.6 4
86.9996 245914.8 52
93.0334 231605.7 49
94.0413 269041 57
98.0363 12430.3 2
98.9995 25018.6 5
101.0152 17104.5 3
110.9995 432837 91
111.044 836580.7 177
114.9945 23000.6 4
121.0396 184524.8 39
126.9946 23683.1 5
129.0101 3176970.4 674
130.9718 12629 2
131.0143 4864.8 1
139.0058 4708336.5 999
174.9614 85667.5 18
//
