ACCESSION: MSBNK-Eawag-EQ325706
RECORD_TITLE: 4-Amino-6-chloro-1,3-benzenedisulfonamide; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 1.7 min
AC$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$SPLASH: splash10-00g0-6900000000-1619422eb6fa3e7bb451
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 2.17
51.0103 C3HN+ 1 51.0104 -0.4
51.023 C4H3+ 1 51.0229 2.03
52.0182 C3H2N+ 1 52.0182 0.66
53.0023 C3HO+ 1 53.0022 1.87
54.034 C3H4N+ 1 54.0338 2.49
56.0495 C3H6N+ 1 56.0495 0.61
60.984 C2H2Cl+ 1 60.984 -0.07
61.0072 C5H+ 1 61.0073 -1.58
61.9792 CHClN+ 1 61.9792 0.27
62.0151 C5H2+ 1 62.0151 0.14
62.9633 CClO+ 1 62.9632 0.81
63.023 C5H3+ 1 63.0229 0.53
63.9851 H2NOS+ 1 63.9852 -0.17
63.9949 CH3ClN+ 1 63.9949 0.26
64.0181 C4H2N+ 1 64.0182 -0.87
65.026 C4H3N+ 1 65.026 -0.32
66.0338 C4H4N+ 1 66.0338 -0.08
67.0291 C3H3N2+ 1 67.0291 -0.22
67.0417 C4H5N+ 1 67.0417 -0.01
68.0131 C3H2NO+ 1 68.0131 -0.44
68.0495 C4H6N+ 1 68.0495 0.95
68.9794 C3HS+ 1 68.9793 0.33
69.0447 C3H5N2+ 1 69.0447 -1.08
70.0525 C3H6N2+ 1 70.0525 -0.42
72.9839 C3H2Cl+ 1 72.984 -0.19
73.9792 C2HClN+ 1 73.9792 -0.31
74.9996 C3H4Cl+ 1 74.9996 0.08
76.0182 C5H2N+ 1 76.0182 -0.2
77.0022 C5HO+ 1 77.0022 0.25
78.0338 C5H4N+ 1 78.0338 0.06
78.9403 CClS+ 1 78.9404 -0.32
79.0179 C5H3O+ 1 79.0178 0.24
79.0292 C4H3N2+ 1 79.0291 1.59
79.0417 C5H5N+ 1 79.0417 0.5
80.0131 C4H2NO+ 1 80.0131 0.37
80.0494 C5H6N+ 1 80.0495 -0.32
81.0336 C5H5O+ 1 81.0335 0.97
81.0447 C4H5N2+ 1 81.0447 -0.8
82.0288 C4H4NO+ 1 82.0287 0.73
82.0526 C4H6N2+ 1 82.0525 0.49
84.9743 C3HOS+ 1 84.9743 0.09
84.9839 C4H2Cl+ 1 84.984 -0.05
85.9792 C3HClN+ 1 85.9792 0.31
86.9996 C4H4Cl+ 1 86.9996 0.18
87.9949 C3H3ClN+ 1 87.9949 0.3
88.0182 C6H2N+ 1 88.0182 0.62
89.026 C6H3N+ 1 89.026 0.11
90.0105 C3H5ClN+ 1 90.0105 -0.15
90.0338 C6H4N+ 1 90.0338 0.05
91.0291 C5H3N2+ 1 91.0291 0.17
92.0131 C5H2NO+ 2 92.0131 0.32
92.0369 C5H4N2+ 1 92.0369 0.22
93.0447 C5H5N2+ 1 93.0447 -0.05
94.0287 C5H4NO+ 1 94.0287 -0.11
94.0525 C5H6N2+ 1 94.0525 -0.31
95.9902 C4H2NS+ 1 95.9902 -0.59
96.0444 C5H6NO+ 2 96.0444 0.21
96.984 C5H2Cl+ 1 96.984 0.27
97.9792 C4HClN+ 1 97.9792 0.38
98.9842 CH4ClO3+ 1 98.9843 -1.19
98.9995 C5H4Cl+ 1 98.9996 -0.65
99.9949 C4H3ClN+ 1 99.9949 0.27
101.0027 C4H4ClN+ 1 101.0027 0.22
102.0105 C4H5ClN+ 1 102.0105 0.07
102.9404 C3ClS+ 1 102.9404 0.34
104.9561 C3H2ClS+ 1 104.956 0.24
105.0447 C6H5N2+ 1 105.0447 0.05
106.0286 C6H4NO+ 1 106.0287 -0.94
106.0526 C6H6N2+ 1 106.0525 0.19
106.9824 C5HNS+ 1 106.9824 0.08
107.0366 C6H5NO+ 2 107.0366 0.14
107.9903 C5H2NS+ 1 107.9902 0.4
108.9981 C5H3NS+ 1 108.9981 0.44
109.0395 C5H5N2O+ 1 109.0396 -1.09
110.0474 C5H6N2O+ 2 110.0475 -0.31
110.9632 C5ClO+ 1 110.9632 0.19
111.0315 C5H5NO2+ 2 111.0315 -0.27
111.0553 C5H7N2O+ 1 111.0553 0.37
111.9949 C5H3ClN+ 1 111.9949 0.15
112.9789 C5H2ClO+ 1 112.9789 0.45
112.9901 C4H2ClN2+ 2 112.9901 -0.28
113.0026 C5H4ClN+ 1 113.0027 -0.52
113.9741 C4HClNO+ 1 113.9741 -0.33
114.0105 C5H5ClN+ 1 114.0105 -0.2
114.9945 C5H4ClO+ 1 114.9945 -0.51
115.9898 C4H3ClNO+ 1 115.9898 0.19
117.0212 C4H6ClN2+ 2 117.0214 -1.9
118.0054 C4H5ClNO+ 1 118.0054 -0.24
119.024 C6H3N2O+ 2 119.024 0.01
120.0079 C6H2NO2+ 2 120.008 -0.87
121.0396 C6H5N2O+ 2 121.0396 -0.57
122.0474 C6H6N2O+ 2 122.0475 -0.85
123.9949 C6H3ClN+ 1 123.9949 0.22
124.009 C5H4N2S+ 1 124.009 0.48
124.0394 C6H6NO2+ 2 124.0393 0.44
125.0027 C6H4ClN+ 1 125.0027 0.25
125.9977 C5H3ClN2+ 2 125.9979 -2.12
127.0058 C5H4ClN2+ 2 127.0058 -0.02
127.9898 C5H3ClNO+ 1 127.9898 -0.06
129.0214 C5H6ClN2+ 2 129.0214 -0.1
130.0055 C5H5ClNO+ 1 130.0054 0.55
131.0009 C4H4ClN2O+ 1 131.0007 1.7
131.9669 C4H3ClNS+ 1 131.9669 -0.03
131.9847 C4H3ClNO2+ 1 131.9847 0.28
139.0059 C3H7O4S+ 2 139.006 -0.55
139.9898 C6H3ClNO+ 1 139.9898 0.16
140.9978 C6H4ClNO+ 1 140.9976 1.26
141.9514 C5HClNS+ 1 141.9513 0.6
142.0055 C6H5ClNO+ 1 142.0054 0.44
142.9592 C5H2ClNS+ 1 142.9591 0.57
145.0163 C5H6ClN2O+ 1 145.0163 -0.19
152.0008 C6H3ClN3+ 2 152.001 -1.13
155.0007 C6H4ClN2O+ 1 155.0007 0.08
155.9846 C6H3ClNO2+ 1 155.9847 -0.4
157.0163 C6H6ClN2O+ 1 157.0163 0.15
158.0004 C6H5ClNO2+ 1 158.0003 0.55
160.016 C6H7ClNO2+ 1 160.016 -0.08
169.9469 C6HClNOS+ 2 169.9462 4.07
173.0112 C6H6ClN2O2+ 1 173.0112 0.11
173.9952 C6H5ClNO3+ 1 173.9952 -0.16
188.9645 C6H4ClNO2S+ 1 188.9646 -0.2
220.9785 C6H6ClN2O3S+ 1 220.9782 1.37
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
50.0152 4457 12
51.0103 859.4 2
51.023 1201.5 3
52.0182 7586.2 21
53.0023 1019.8 2
54.034 1159.3 3
56.0495 1200.9 3
60.984 827.8 2
61.0072 1673.7 4
61.9792 16333.5 45
62.0151 15064.4 42
62.9633 3774.9 10
63.023 10786 30
63.9851 51248 143
63.9949 4915.8 13
64.0181 9463.1 26
65.026 11325.1 31
66.0338 43155.1 120
67.0291 1732.9 4
67.0417 25768.2 72
68.0131 13069.6 36
68.0495 743 2
68.9794 6412.2 17
69.0447 1605.3 4
70.0525 1605.6 4
72.9839 65912.3 184
73.9792 1595.1 4
74.9996 16184.8 45
76.0182 46440.7 130
77.0022 26648.7 74
78.0338 109831.2 307
78.9403 4522.2 12
79.0179 5588.4 15
79.0292 1904.3 5
79.0417 8210.4 22
80.0131 13643.4 38
80.0494 4070.7 11
81.0336 4024.8 11
81.0447 1403.3 3
82.0288 12422.9 34
82.0526 5238.5 14
84.9743 3303.3 9
84.9839 20605.9 57
85.9792 32421.9 90
86.9996 67080.7 187
87.9949 19548.6 54
88.0182 4875.7 13
89.026 356727.3 999
90.0105 14828.9 41
90.0338 9224.9 25
91.0291 5485.7 15
92.0131 6357.9 17
92.0369 7613.6 21
93.0447 88933.8 249
94.0287 31265.3 87
94.0525 11159.4 31
95.9902 4014.1 11
96.0444 11119.6 31
96.984 121276.8 339
97.9792 62364 174
98.9842 1775.5 4
98.9995 6227.5 17
99.9949 91264.2 255
101.0027 49703.2 139
102.0105 95476 267
102.9404 11000.8 30
104.9561 60131.4 168
105.0447 26751.5 74
106.0286 5861 16
106.0526 21702.8 60
106.9824 66626.1 186
107.0366 3493.9 9
107.9903 9731.2 27
108.9981 868 2
109.0395 9375.6 26
110.0474 4583.6 12
110.9632 13528.8 37
111.0315 5385.4 15
111.0553 5510.6 15
111.9949 85479.9 239
112.9789 12433.3 34
112.9901 19354.6 54
113.0026 4538 12
113.9741 6767.1 18
114.0105 103053.2 288
114.9945 9513.7 26
115.9898 3926.8 10
117.0212 1322.3 3
118.0054 12034 33
119.024 1091 3
120.0079 6256.4 17
121.0396 7253.4 20
122.0474 4284.9 11
123.9949 60490.9 169
124.009 4902.8 13
124.0394 38221.2 107
125.0027 24723.4 69
125.9977 1650.7 4
127.0058 27161.2 76
127.9898 40332.9 112
129.0214 176091.8 493
130.0055 142541.2 399
131.0009 6947.3 19
131.9669 8717.8 24
131.9847 47075.9 131
139.0059 8428.9 23
139.9898 59652.3 167
140.9978 7686.7 21
141.9514 16972.5 47
142.0055 167259.3 468
142.9592 1416.9 3
145.0163 19261.8 53
152.0008 4694.6 13
155.0007 42105.9 117
155.9846 109302.6 306
157.0163 21673.9 60
158.0004 8238.5 23
160.016 42627.3 119
169.9469 1112.8 3
173.0112 181136.3 507
173.9952 200489.1 561
188.9645 1158.7 3
220.9785 1016.5 2
//
