ACCESSION: MSBNK-Eawag-EQ325704
RECORD_TITLE: 4-Amino-6-chloro-1,3-benzenedisulfonamide; LC-ESI-QFT; MS2; CE: 60; 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 60 (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$SPLASH: splash10-05fr-0910000000-cd66fbf43a974888030c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
62.0151 C5H2+ 1 62.0151 -0.51
62.9996 C2H4Cl+ 1 62.9996 -0.23
63.0229 C5H3+ 1 63.0229 0.21
63.9852 H2NOS+ 1 63.9852 -0.02
64.0182 C4H2N+ 1 64.0182 0.07
65.0259 C4H3N+ 1 65.026 -1.39
66.0338 C4H4N+ 1 66.0338 0.07
67.0416 C4H5N+ 1 67.0417 -0.31
68.013 C3H2NO+ 1 68.0131 -0.74
68.0495 C4H6N+ 1 68.0495 0.21
69.0447 C3H5N2+ 1 69.0447 0.22
70.0525 C3H6N2+ 1 70.0525 -0.42
71.0364 C3H5NO+ 1 71.0366 -1.9
72.9839 C3H2Cl+ 1 72.984 -1.29
76.0182 C5H2N+ 1 76.0182 -0.34
77.0024 C5HO+ 2 77.0022 2.71
78.0338 C5H4N+ 1 78.0338 0.06
78.9404 CClS+ 1 78.9404 0.7
79.0416 C5H5N+ 1 79.0417 -0.13
80.0131 C4H2NO+ 1 80.0131 -0.25
82.0526 C4H6N2+ 1 82.0525 0.49
84.9839 C4H2Cl+ 1 84.984 -1.23
85.9793 C3HClN+ 1 85.9792 0.78
86.9633 C3ClO+ 1 86.9632 0.93
86.9996 C4H4Cl+ 1 86.9996 0.07
87.9948 C3H3ClN+ 1 87.9949 -0.49
88.0181 C6H2N+ 1 88.0182 -1.43
89.026 C6H3N+ 1 89.026 -0.01
90.0102 C3H5ClN+ 2 90.0105 -2.92
91.0291 C5H3N2+ 1 91.0291 0.72
92.0131 C5H2NO+ 1 92.0131 -0.33
93.0447 C5H5N2+ 1 93.0447 0.06
94.0288 C5H4NO+ 2 94.0287 0.32
94.0525 C5H6N2+ 1 94.0525 -0.63
95.9902 C4H2NS+ 1 95.9902 -0.9
96.0445 C5H6NO+ 2 96.0444 0.73
96.984 C5H2Cl+ 1 96.984 0.68
97.0397 C4H5N2O+ 2 97.0396 0.52
97.9793 C4HClN+ 1 97.9792 0.78
98.9997 C5H4Cl+ 1 98.9996 0.46
99.9949 C4H3ClN+ 1 99.9949 0.57
101.0027 C4H4ClN+ 1 101.0027 0.61
102.0105 C4H5ClN+ 1 102.0105 0.46
102.9404 C3ClS+ 1 102.9404 0.05
104.9561 C3H2ClS+ 1 104.956 0.52
105.0448 C6H5N2+ 1 105.0447 0.53
106.0288 C6H4NO+ 2 106.0287 0.09
106.0526 C6H6N2+ 1 106.0525 0.29
106.9824 C5HNS+ 1 106.9824 -0.01
107.0367 C6H5NO+ 2 107.0366 1.07
107.9903 C5H2NS+ 1 107.9902 0.77
108.9982 C5H3NS+ 1 108.9981 0.81
109.0397 C5H5N2O+ 2 109.0396 0.19
110.0475 C5H6N2O+ 2 110.0475 0.05
111.0554 C5H7N2O+ 1 111.0553 0.64
111.9949 C5H3ClN+ 1 111.9949 0.51
112.979 C5H2ClO+ 1 112.9789 0.9
112.99 C4H2ClN2+ 2 112.9901 -1.08
113.0029 C5H4ClN+ 1 113.0027 2.05
114.0105 C5H5ClN+ 1 114.0105 0.15
114.9945 C5H4ClO+ 1 114.9945 -0.51
115.9897 C4H3ClNO+ 1 115.9898 -0.5
116.9558 C4H2ClS+ 1 116.956 -2.18
117.0215 C4H6ClN2+ 2 117.0214 0.49
121.0396 C6H5N2O+ 2 121.0396 0.09
122.0475 C6H6N2O+ 2 122.0475 0.21
123.9948 C6H3ClN+ 1 123.9949 -0.19
124.009 C5H4N2S+ 1 124.009 0.48
124.0393 C6H6NO2+ 2 124.0393 0.28
125.0026 C6H4ClN+ 1 125.0027 -0.55
125.0347 C5H5N2O2+ 2 125.0346 1.09
125.9979 C5H3ClN2+ 2 125.9979 -0.3
127.0057 C5H4ClN2+ 2 127.0058 -0.57
127.9898 C5H3ClNO+ 1 127.9898 0.1
128.9976 C5H4ClNO+ 1 128.9976 0.21
129.0214 C5H6ClN2+ 2 129.0214 0.06
130.0055 C5H5ClNO+ 1 130.0054 0.48
131.967 C4H3ClNS+ 1 131.9669 0.27
131.9847 C4H3ClNO2+ 1 131.9847 -0.17
132.9512 C4H2ClOS+ 1 132.9509 1.66
138.0425 C6H6N2O2+ 2 138.0424 0.95
139.0059 C3H7O4S+ 2 139.006 -0.4
139.9898 C6H3ClNO+ 1 139.9898 0.3
140.9976 C6H4ClNO+ 1 140.9976 0.12
141.0214 C6H6ClN2+ 2 141.0214 0.27
141.9514 C5HClNS+ 1 141.9513 0.75
142.0055 C6H5ClNO+ 1 142.0054 0.44
143.9671 C5H3ClNS+ 1 143.9669 1.5
143.9846 C5H3ClNO2+ 1 143.9847 -0.85
145.0164 C5H6ClN2O+ 1 145.0163 0.5
152.001 C6H3ClN3+ 3 152.001 0.26
153.9926 C6H3ClN2O+ 1 153.9928 -1.77
155.0006 C6H4ClN2O+ 1 155.0007 -0.24
155.9847 C6H3ClNO2+ 1 155.9847 0.18
157.0164 C6H6ClN2O+ 1 157.0163 0.27
158.0003 C6H5ClNO2+ 1 158.0003 -0.08
158.9779 C5H4ClN2S+ 2 158.9778 0.42
159.0322 C6H8ClN2O+ 1 159.032 1.34
159.9616 C5H3ClNOS+ 1 159.9618 -1.24
160.016 C6H7ClNO2+ 1 160.016 -0.14
169.9461 C6HClNOS+ 2 169.9462 -0.29
173.0113 C6H6ClN2O2+ 1 173.0112 0.28
173.9952 C6H5ClNO3+ 1 173.9952 -0.16
185.0015 C6H5N2O3S+ 2 185.0015 -0.05
187.9568 C6H3ClNO2S+ 1 187.9568 0.09
188.9644 C6H4ClNO2S+ 1 188.9646 -1
192.9837 C5H6ClN2O2S+ 1 192.9833 2.32
203.9518 C6H3ClNO3S+ 1 203.9517 0.45
204.9834 C6H6ClN2O2S+ 1 204.9833 0.28
205.9675 C6H5ClNO3S+ 1 205.9673 0.88
220.9782 C6H6ClN2O3S+ 1 220.9782 0.06
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
62.0151 1146.4 2
62.9996 1179 2
63.0229 1027.9 2
63.9852 28670.6 65
64.0182 1727 3
65.0259 1467.4 3
66.0338 9050.7 20
67.0416 3851.6 8
68.013 1832.9 4
68.0495 2162.7 4
69.0447 6125.5 13
70.0525 8325.2 18
71.0364 1304.9 2
72.9839 8950 20
76.0182 3887.6 8
77.0024 943.9 2
78.0338 38494.3 87
78.9404 1746.7 3
79.0416 1668.2 3
80.0131 4436.2 10
82.0526 1868.3 4
84.9839 838.7 1
85.9793 1445.5 3
86.9633 1847.5 4
86.9996 31662.4 72
87.9948 8976.5 20
88.0181 1008.7 2
89.026 37175.5 84
90.0102 1337 3
91.0291 843.9 1
92.0131 1328.3 3
93.0447 64111.1 145
94.0288 17409.4 39
94.0525 13216.8 30
95.9902 1878.8 4
96.0445 12782.3 29
96.984 22643.8 51
97.0397 11097.6 25
97.9793 22621.9 51
98.9997 2110.5 4
99.9949 12331.9 28
101.0027 30096.1 68
102.0105 26424.7 60
102.9404 5498.5 12
104.9561 55370.2 126
105.0448 41085.3 93
106.0288 12498.5 28
106.0526 48087.5 109
106.9824 9410.5 21
107.0367 4272.3 9
107.9903 8691.9 19
108.9982 1874.6 4
109.0397 9561.2 21
110.0475 6549.9 14
111.0554 3975.6 9
111.9949 21667.8 49
112.979 4163.8 9
112.99 1058 2
113.0029 1195.7 2
114.0105 206854.7 470
114.9945 17529.7 39
115.9897 13000.8 29
116.9558 1381.2 3
117.0215 1625.2 3
121.0396 65003.2 147
122.0475 27917.5 63
123.9948 36756.9 83
124.009 7125.8 16
124.0393 74479.1 169
125.0026 17156.2 39
125.0347 7366 16
125.9979 1947.6 4
127.0057 5301.7 12
127.9898 6856.2 15
128.9976 38900 88
129.0214 265767.5 604
130.0055 201709.6 459
131.967 67731.5 154
131.9847 15770.2 35
132.9512 1506.7 3
138.0425 1361 3
139.0059 9074 20
139.9898 193220.2 439
140.9976 20912 47
141.0214 19692.6 44
141.9514 66563.7 151
142.0055 281918.7 641
143.9671 4117.5 9
143.9846 4292.5 9
145.0164 10741.6 24
152.001 7330.7 16
153.9926 1768 4
155.0006 24617.4 56
155.9847 181188.4 412
157.0164 438891.8 999
158.0003 259476.2 590
158.9779 5340.9 12
159.0322 9107.3 20
159.9616 7510.6 17
160.016 89623.7 204
169.9461 32743.7 74
173.0113 292229.3 665
173.9952 397204.2 904
185.0015 22038.5 50
187.9568 146276.7 332
188.9644 11052.3 25
192.9837 6419.8 14
203.9518 57666.2 131
204.9834 177188.4 403
205.9675 1586.3 3
220.9782 230343.6 524
//
