ACCESSION: MSBNK-Eawag-EQ325705
RECORD_TITLE: 4-Amino-6-chloro-1,3-benzenedisulfonamide; LC-ESI-QFT; MS2; CE: 75; 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 75 (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$SPLASH: splash10-00di-2900000000-71ecf7394d3c38f4fd0b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 2.17
52.0181 C3H2N+ 1 52.0182 -0.68
54.0339 C3H4N+ 1 54.0338 1.56
56.0495 C3H6N+ 1 56.0495 0.97
61.9792 CHClN+ 1 61.9792 0.43
62.0151 C5H2+ 1 62.0151 -0.02
62.9632 CClO+ 1 62.9632 -0.14
62.9996 C2H4Cl+ 1 62.9996 0.09
63.023 C5H3+ 1 63.0229 0.53
63.9852 H2NOS+ 1 63.9852 -0.02
64.0182 C4H2N+ 1 64.0182 -0.24
65.026 C4H3N+ 1 65.026 0.3
66.0338 C4H4N+ 1 66.0338 -0.08
67.029 C3H3N2+ 1 67.0291 -0.51
67.0416 C4H5N+ 1 67.0417 -0.46
68.0131 C3H2NO+ 1 68.0131 0.44
68.0494 C4H6N+ 1 68.0495 -0.96
68.9794 C3HS+ 1 68.9793 0.33
69.0447 C3H5N2+ 1 69.0447 0.22
70.0525 C3H6N2+ 1 70.0525 -0.14
72.9839 C3H2Cl+ 1 72.984 -0.61
74.9996 C3H4Cl+ 1 74.9996 0.34
76.0181 C5H2N+ 1 76.0182 -1.12
77.0022 C5HO+ 1 77.0022 0.25
78.0338 C5H4N+ 1 78.0338 0.19
78.9404 CClS+ 1 78.9404 0.32
79.0178 C5H3O+ 1 79.0178 -0.9
79.0291 C4H3N2+ 1 79.0291 0.07
79.0416 C5H5N+ 1 79.0417 -0.89
80.0131 C4H2NO+ 1 80.0131 0.75
80.0496 C5H6N+ 1 80.0495 1.18
81.0335 C5H5O+ 1 81.0335 0.23
82.0288 C4H4NO+ 1 82.0287 0.12
82.0526 C4H6N2+ 1 82.0525 0.37
84.9742 C3HOS+ 1 84.9743 -0.61
84.984 C4H2Cl+ 1 84.984 0.19
85.9792 C3HClN+ 1 85.9792 -0.27
86.9996 C4H4Cl+ 1 86.9996 -0.16
87.9948 C3H3ClN+ 1 87.9949 -0.04
88.0182 C6H2N+ 1 88.0182 0.28
89.026 C6H3N+ 1 89.026 -0.01
90.0105 C3H5ClN+ 1 90.0105 0.19
90.0337 C6H4N+ 1 90.0338 -0.84
91.0291 C5H3N2+ 1 91.0291 -0.16
92.0131 C5H2NO+ 1 92.0131 0
92.0368 C5H4N2+ 1 92.0369 -1.19
93.0447 C5H5N2+ 1 93.0447 -0.16
94.0287 C5H4NO+ 1 94.0287 -0.21
94.0525 C5H6N2+ 1 94.0525 -0.21
95.9902 C4H2NS+ 1 95.9902 -0.07
96.0444 C5H6NO+ 2 96.0444 0.31
96.984 C5H2Cl+ 1 96.984 0.16
97.0396 C4H5N2O+ 2 97.0396 0.11
97.9792 C4HClN+ 1 97.9792 -0.03
98.9844 CH4ClO3+ 1 98.9843 0.02
98.9996 C5H4Cl+ 1 98.9996 0.06
99.9949 C4H3ClN+ 1 99.9949 0.07
101.0027 C4H4ClN+ 1 101.0027 0.12
102.0105 C4H5ClN+ 1 102.0105 -0.03
102.9404 C3ClS+ 1 102.9404 0.34
104.956 C3H2ClS+ 1 104.956 0.14
105.0447 C6H5N2+ 1 105.0447 0.15
106.0287 C6H4NO+ 2 106.0287 0
106.0526 C6H6N2+ 1 106.0525 0.1
106.9824 C5HNS+ 1 106.9824 -0.01
107.0366 C6H5NO+ 2 107.0366 0.42
107.9903 C5H2NS+ 1 107.9902 0.68
108.0317 C5H4N2O+ 1 108.0318 -1.43
108.998 C5H3NS+ 1 108.9981 -0.29
109.0396 C5H5N2O+ 1 109.0396 -0.73
110.0475 C5H6N2O+ 2 110.0475 0.05
110.9633 C5ClO+ 1 110.9632 0.37
111.0315 C5H5NO2+ 2 111.0315 -0.27
111.0552 C5H7N2O+ 1 111.0553 -0.44
111.9948 C5H3ClN+ 1 111.9949 -0.03
112.9789 C5H2ClO+ 1 112.9789 0.19
112.99 C4H2ClN2+ 2 112.9901 -0.99
113.0027 C5H4ClN+ 1 113.0027 -0.16
114.0105 C5H5ClN+ 1 114.0105 -0.29
114.9945 C5H4ClO+ 1 114.9945 -0.6
115.9897 C4H3ClNO+ 1 115.9898 -0.33
118.0053 C4H5ClNO+ 1 118.0054 -0.66
120.0079 C6H2NO2+ 2 120.008 -0.71
121.0396 C6H5N2O+ 2 121.0396 -0.49
122.0474 C6H6N2O+ 2 122.0475 -0.12
123.9949 C6H3ClN+ 1 123.9949 0.14
124.0089 C5H4N2S+ 1 124.009 -0.81
124.0393 C6H6NO2+ 2 124.0393 -0.04
125.0026 C6H4ClN+ 1 125.0027 -0.31
125.0345 C5H5N2O2+ 2 125.0346 -0.19
125.9979 C5H3ClN2+ 2 125.9979 -0.22
127.0058 C5H4ClN2+ 2 127.0058 0.45
127.9898 C5H3ClNO+ 1 127.9898 -0.14
128.9975 C5H4ClNO+ 1 128.9976 -0.56
129.0214 C5H6ClN2+ 2 129.0214 -0.25
130.0054 C5H5ClNO+ 1 130.0054 0.17
131.0008 C4H4ClN2O+ 1 131.0007 1.09
131.967 C4H3ClNS+ 1 131.9669 0.5
131.9847 C4H3ClNO2+ 1 131.9847 -0.09
138.0424 C6H6N2O2+ 2 138.0424 0.15
139.0057 C6H4ClN2+ 2 139.0058 -0.3
139.9898 C6H3ClNO+ 1 139.9898 0.02
140.9975 C6H4ClNO+ 1 140.9976 -0.3
141.0214 C6H6ClN2+ 2 141.0214 -0.09
141.9513 C5HClNS+ 1 141.9513 0.39
142.0054 C6H5ClNO+ 1 142.0054 0.23
142.959 C5H2ClNS+ 1 142.9591 -0.62
143.9847 C5H3ClNO2+ 1 143.9847 0.19
145.0162 C5H6ClN2O+ 1 145.0163 -0.74
152.001 C6H3ClN3+ 3 152.001 0.06
153.9927 C6H3ClN2O+ 1 153.9928 -0.79
155.0006 C6H4ClN2O+ 1 155.0007 -0.43
155.9846 C6H3ClNO2+ 1 155.9847 -0.34
157.0163 C6H6ClN2O+ 1 157.0163 -0.04
158.0003 C6H5ClNO2+ 1 158.0003 -0.14
159.0325 C6H8ClN2O+ 1 159.032 3.6
160.0159 C6H7ClNO2+ 1 160.016 -0.39
169.9462 C6HClNOS+ 2 169.9462 0.07
173.0112 C6H6ClN2O2+ 1 173.0112 -0.01
173.9952 C6H5ClNO3+ 1 173.9952 -0.39
185.0016 C6H5N2O3S+ 2 185.0015 0.49
187.9567 C6H3ClNO2S+ 1 187.9568 -0.28
188.9642 C6H4ClNO2S+ 1 188.9646 -1.9
203.9518 C6H3ClNO3S+ 1 203.9517 0.74
204.9834 C6H6ClN2O2S+ 1 204.9833 0.33
220.9782 C6H6ClN2O3S+ 1 220.9782 -0.17
PK$NUM_PEAK: 126
PK$PEAK: m/z int. rel.int.
50.0152 1049.7 3
52.0181 3132.8 9
54.0339 980.8 2
56.0495 1100.6 3
61.9792 5749.6 17
62.0151 4098 12
62.9632 1511.7 4
62.9996 1247.9 3
63.023 4108.5 12
63.9852 40115.3 122
64.0182 3814.4 11
65.026 2077.7 6
66.0338 25536.7 77
67.029 916.4 2
67.0416 16065.2 48
68.0131 4149.6 12
68.0494 1250.6 3
68.9794 1781.4 5
69.0447 5563.2 16
70.0525 4073.5 12
72.9839 33107.1 100
74.9996 6261.5 19
76.0181 18184.9 55
77.0022 7314.3 22
78.0338 74089 225
78.9404 4015.8 12
79.0178 2164.9 6
79.0291 1481.9 4
79.0416 3760.1 11
80.0131 10682.7 32
80.0496 1668.5 5
81.0335 1057.9 3
82.0288 5647.3 17
82.0526 3897.9 11
84.9742 1763.6 5
84.984 8003.2 24
85.9792 9167.7 27
86.9996 54932.6 167
87.9948 13721.8 41
88.0182 1963.7 5
89.026 159118.4 484
90.0105 7783.4 23
90.0337 1629.7 4
91.0291 3212.7 9
92.0131 5179.3 15
92.0368 1468.4 4
93.0447 94313.7 287
94.0287 30575.8 93
94.0525 17423 53
95.9902 3641.7 11
96.0444 13091.4 39
96.984 70183.9 213
97.0396 6547.4 19
97.9792 59906.9 182
98.9844 1092.6 3
98.9996 3390.6 10
99.9949 44351.1 134
101.0027 55427.7 168
102.0105 76133.8 231
102.9404 12377.6 37
104.956 59644.1 181
105.0447 36591.2 111
106.0287 14160.5 43
106.0526 33979 103
106.9824 30726.1 93
107.0366 1970.9 5
107.9903 8455.8 25
108.0317 1017.9 3
108.998 3476 10
109.0396 14908.6 45
110.0475 3634.9 11
110.9633 3636.9 11
111.0315 1836.1 5
111.0552 9611.1 29
111.9948 64245.8 195
112.9789 9815.4 29
112.99 7155.9 21
113.0027 3446.3 10
114.0105 156758.3 477
114.9945 13594.4 41
115.9897 8376.9 25
118.0053 1932.1 5
120.0079 3155.4 9
121.0396 29757.6 90
122.0474 14919.2 45
123.9949 62984.8 191
124.0089 8406.2 25
124.0393 71330.1 217
125.0026 25257.1 76
125.0345 4842.5 14
125.9979 3566.6 10
127.0058 16481.6 50
127.9898 29420.1 89
128.9975 25180 76
129.0214 274149.7 834
130.0054 212804.4 647
131.0008 1480.8 4
131.967 29111 88
131.9847 41846.2 127
138.0424 959.9 2
139.0057 12021.9 36
139.9898 151449.1 460
140.9975 13397.6 40
141.0214 6170.8 18
141.9513 38577.3 117
142.0054 302359.2 920
142.959 1426.1 4
143.9847 1486.8 4
145.0162 13408.5 40
152.001 5528 16
153.9927 1488.6 4
155.0006 44133.8 134
155.9846 184359.5 561
157.0163 127668.5 388
158.0003 61527.3 187
159.0325 1831.9 5
160.0159 85390.2 259
169.9462 9652 29
173.0112 315355.3 959
173.9952 328277 999
185.0016 3492.9 10
187.9567 22601 68
188.9642 5052.5 15
203.9518 6415.7 19
204.9834 10781.3 32
220.9782 23285.3 70
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