ACCESSION: MSBNK-Eawag-EQ325701
RECORD_TITLE: 4-Amino-6-chloro-1,3-benzenedisulfonamide; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (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 285.9718
MS$FOCUSED_ION: PRECURSOR_M/Z 285.9718
MS$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$SPLASH: splash10-014i-0090000000-5c7f276b59a9a1941ca9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
94.0287 C5H4NO+ 1 94.0287 -0.85
96.9838 C5H2Cl+ 1 96.984 -1.8
99.995 C4H3ClN+ 1 99.9949 1.57
113.9743 C4HClNO+ 1 113.9741 1.77
114.0103 C5H5ClN+ 1 114.0105 -1.61
115.9898 C4H3ClNO+ 1 115.9898 0.02
123.9945 C6H3ClN+ 1 123.9949 -2.93
125.0025 C6H4ClN+ 1 125.0027 -1.19
127.9896 C5H3ClNO+ 1 127.9898 -1.31
128.9977 C5H4ClNO+ 1 128.9976 0.75
129.0214 C5H6ClN2+ 2 129.0214 -0.1
130.0054 C5H5ClNO+ 1 130.0054 -0.14
131.9849 C4H3ClNO2+ 1 131.9847 1.5
139.9897 C6H3ClNO+ 1 139.9898 -0.34
141.951 C5HClNS+ 1 141.9513 -1.72
143.9849 C5H3ClNO2+ 1 143.9847 1.65
155.9843 C6H3ClNO2+ 1 155.9847 -2.45
157.0162 C6H6ClN2O+ 1 157.0163 -0.55
158.0002 C6H5ClNO2+ 1 158.0003 -0.84
169.9463 C6HClNOS+ 2 169.9462 0.71
173.9956 C6H5ClNO3+ 1 173.9952 1.8
187.9564 C6H3ClNO2S+ 1 187.9568 -1.88
204.9833 C6H6ClN2O2S+ 1 204.9833 -0.06
205.9904 C6H7ClN2O2S+ 1 205.9911 -3.34
220.9781 C6H6ClN2O3S+ 1 220.9782 -0.39
221.9616 C6H5ClNO4S+ 1 221.9622 -3.03
222.9936 C6H8ClN2O3S+ 1 222.9939 -1.11
237.9748 C5H7ClN4OS2+ 1 237.9744 1.5
268.9451 C6H6ClN2O4S2+ 1 268.9452 -0.53
269.9288 C6H5ClNO5S2+ 2 269.9292 -1.44
285.9721 C6H9ClN3O4S2+ 1 285.9718 1.25
288.9596 C5H8ClN3O5S2+ 1 288.9588 2.49
298.9554 C5H6ClN5O4S2+ 1 298.9544 3.4
300.971 C5H8ClN5O4S2+ 1 300.9701 2.97
304.9652 C4H8ClN5O5S2+ 1 304.965 0.66
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
94.0287 1292.6 1
96.9838 1025.4 1
99.995 1382.9 2
113.9743 1174.2 1
114.0103 2915.5 4
115.9898 5476.3 8
123.9945 2019.8 3
125.0025 6367.8 9
127.9896 1323.3 2
128.9977 1802.9 2
129.0214 1045.4 1
130.0054 1369.5 2
131.9849 2289.5 3
139.9897 945.9 1
141.951 6305.8 9
143.9849 4307 6
155.9843 1955.8 2
157.0162 6967.8 10
158.0002 5339.1 8
169.9463 1390.6 2
173.9956 1317.8 1
187.9564 7029.5 10
204.9833 387608.1 586
205.9904 2197.9 3
220.9781 271020.1 409
221.9616 6224.5 9
222.9936 6653.6 10
237.9748 10111.6 15
268.9451 660382.7 999
269.9288 210763 318
285.9721 236558.1 357
288.9596 7611.2 11
298.9554 4683.5 7
300.971 1899 2
304.9652 7052.4 10
//
