ACCESSION: MSBNK-Eawag-EQ325752
RECORD_TITLE: 4-Amino-6-chloro-1,3-benzenedisulfonamide; LC-ESI-QFT; MS2; CE: 30; 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 3257
CH$NAME: 4-Amino-6-chloro-1,3-benzenedisulfonamide
CH$NAME: 4-amino-6-chlorobenzene-1,3-disulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C6H8ClN3O4S2
CH$EXACT_MASS: 284.96448
CH$SMILES: C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N)N
CH$IUPAC: InChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14)
CH$LINK: CAS
121-30-2
CH$LINK: KEGG
C07460
CH$LINK: PUBCHEM
CID:67136
CH$LINK: INCHIKEY
IHJCXVZDYSXXFT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
60483
CH$LINK: COMPTOX
DTXSID1059521
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (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$CHROMATOGRAPHY: RETENTION_TIME 1.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 283.9573
MS$FOCUSED_ION: PRECURSOR_M/Z 283.9572
MS$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$SPLASH: splash10-004i-9500000000-fb067993ddb227064d2d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9706 NOS- 1 61.9706 0.35
63.9624 O2S- 1 63.9624 -0.61
67.0303 C3H3N2- 1 67.0302 1.47
77.9655 NO2S- 1 77.9655 -0.04
78.9734 HNO2S- 1 78.9733 0.41
79.9812 H2NO2S- 1 79.9812 -0.04
90.0349 C6H4N- 1 90.0349 -0.81
92.0506 C6H6N- 1 92.0506 0.3
93.0458 C5H5N2- 1 93.0458 -0.02
105.022 C6H3NO- 1 105.022 -0.4
105.0459 C6H5N2- 1 105.0458 0.36
110.991 C5H3OS- 2 110.991 -0.26
120.0567 C6H6N3- 1 120.0567 0.24
120.9992 C6H3NS- 1 120.9992 0.34
121.0407 C6H5N2O- 1 121.0407 -0.05
123.9959 C6H3ClN- 1 123.996 -0.65
136.0516 C6H6N3O- 1 136.0516 -0.26
138.0019 C6H4NOS- 2 138.0019 0.08
153.9968 C6H4NO2S- 2 153.9968 -0.08
156.0125 C6H6NO2S- 1 156.0125 0.04
165.9841 C6H2N2O2S- 2 165.9842 -0.7
167.9997 C6H4N2O2S- 2 167.9999 -1.41
169.0077 C6H5N2O2S- 1 169.0077 -0.37
182.987 C6H3N2O3S- 2 182.987 0.13
183.0108 C6H5N3O2S- 1 183.0108 -0.25
184.0187 C6H6N3O2S- 1 184.0186 0.43
200.0139 C6H6N3O3S- 1 200.0135 1.67
204.9843 C6H6ClN2O2S- 1 204.9844 -0.63
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
61.9706 9493.2 18
63.9624 7760.9 15
67.0303 1195.2 2
77.9655 516076.9 999
78.9734 4701.1 9
79.9812 46021.9 89
90.0349 4281.1 8
92.0506 3883.5 7
93.0458 3932.7 7
105.022 5309.9 10
105.0459 6226.3 12
110.991 4338.9 8
120.0567 78824.7 152
120.9992 1435.8 2
121.0407 10329.8 19
123.9959 5351.2 10
136.0516 63311.5 122
138.0019 69493.9 134
153.9968 11760.6 22
156.0125 1401.7 2
165.9841 1794.9 3
167.9997 1646.7 3
169.0077 60749.1 117
182.987 8673.1 16
183.0108 1727.2 3
184.0187 15428.7 29
200.0139 5504.7 10
204.9843 24401.9 47
//
