ACCESSION: MSBNK-Eawag-EQ326006
RECORD_TITLE: 2-Chlorobenzenesulfonamide; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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: splash10-004i-7900000000-6a7cdf54bb2ec51314bb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.37
53.0022 C3HO+ 1 53.0022 0.73
60.9839 C2H2Cl+ 1 60.984 -0.89
65.0385 C5H5+ 1 65.0386 -0.56
74.0151 C6H2+ 1 74.0151 -0.43
75.0229 C6H3+ 1 75.0229 -0.75
76.0307 C6H4+ 1 76.0308 -0.68
79.0178 C5H3O+ 1 79.0178 -0.39
80.0257 C5H4O+ 1 80.0257 0.3
84.9839 C4H2Cl+ 1 84.984 -0.4
86.9996 C4H4Cl+ 1 86.9996 -0.51
93.0334 C6H5O+ 1 93.0335 -0.98
94.0412 C6H6O+ 1 94.0413 -0.81
98.0362 C5H6O2+ 1 98.0362 0.2
98.9996 C5H4Cl+ 1 98.9996 -0.35
101.0154 C5H6Cl+ 1 101.0153 1.05
110.9995 C6H4Cl+ 1 110.9996 -0.58
111.044 C6H7O2+ 1 111.0441 -0.59
114.9943 C5H4ClO+ 1 114.9945 -1.73
121.0396 C6H5N2O+ 1 121.0396 -0.57
126.9943 C6H4ClO+ 1 126.9945 -1.72
129.0101 C6H6ClO+ 1 129.0102 -0.61
139.0057 C6H4ClN2+ 1 139.0058 -0.23
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
50.0152 12065.6 3
53.0022 54828.9 16
60.9839 3466.5 1
65.0385 114254.7 33
74.0151 255741.4 74
75.0229 3408182.3 999
76.0307 48398.9 14
79.0178 13954 4
80.0257 3903.1 1
84.9839 257546 75
86.9996 143948.9 42
93.0334 68688.5 20
94.0412 75104.7 22
98.0362 4859.4 1
98.9996 28137 8
101.0154 5114.1 1
110.9995 826638.7 242
111.044 257809.6 75
114.9943 15336.4 4
121.0396 40045.2 11
126.9943 4516.8 1
129.0101 1969097.7 577
139.0057 2100135.6 615
//
