ACCESSION: MSBNK-Athens_Univ-AU102305
RECORD_TITLE: Sulfathiazole; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1023
CH$NAME: Sulfathiazole
CH$NAME: 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H9N3O2S2
CH$EXACT_MASS: 255.0136185
CH$SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1
CH$IUPAC: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)
CH$LINK: CAS
72-14-0
CH$LINK: CHEBI
9337
CH$LINK: KEGG
C11169
CH$LINK: PUBCHEM
CID:5340
CH$LINK: INCHIKEY
JNMRHUJNCSQMMB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5148
CH$LINK: COMPTOX
DTXSID8026068
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.135 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 256.0149
MS$FOCUSED_ION: PRECURSOR_M/Z 256.0209
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-00di-0900000000-fe11cc733b014a15baad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
108.9846 C4HN2S+ 1 108.9855 -8.18
110.9808 CH5NOS2+ 1 110.9807 0.46
114.0325 H8N3O2S+ 3 114.0332 -5.53
115.0287 C7H3N2+ 1 115.0291 -3.47
115.04 H9N3O2S+ 3 115.041 -8.84
116.0359 C7H4N2+ 1 116.0369 -8.5
116.0492 C8H6N+ 2 116.0495 -2.13
117.044 C7H5N2+ 1 117.0447 -6.45
121.9916 C5H2N2S+ 1 121.9933 -13.87
122.9987 C5H3N2S+ 1 123.0011 -19.56
123.994 C9O+ 2 123.9944 -3.28
124.9984 C2H7NOS2+ 1 124.9964 16.72
125.9908 CH6N2OS2+ 2 125.9916 -6.05
126.9959 C4H3N2OS+ 1 126.9961 -1.28
127.0174 C9H3O+ 3 127.0178 -3.78
128.0015 C7N2O+ 2 128.0005 7.85
128.9918 CH7NO2S2+ 1 128.9913 4.15
129.0438 C8H5N2+ 1 129.0447 -7.44
129.9978 CH8NO2S2+ 2 129.9991 -10.29
130.0523 C8H6N2+ 1 130.0525 -1.81
131.0593 C8H7N2+ 1 131.0604 -8.16
132.0625 C7[13]CH7N2+ 1 132.0643 -13.38
133.9629 C2H2N2OS2+ 1 133.9603 19.26
134.9564 C3H3O2S2+ 2 134.9569 -3.83
135.9614 C2[13]CH3O2S2+ 1 135.9608 4.14
135.9937 C5H2N3S+ 1 135.9964 -20.14
137.0011 C5H3N3S+ 1 137.0042 -22.98
137.9905 C2H6N2OS2+ 2 137.9916 -7.96
138.0091 C8N3+ 2 138.0087 2.95
138.9991 C2H7N2OS2+ 2 138.9994 -2.64
139.0159 C8HN3+ 1 139.0165 -4.4
140.0065 C2H8N2OS2+ 2 140.0073 -5.07
140.0361 C9H4N2+ 1 140.0369 -5.7
141.014 C2H9N2OS2+ 2 141.0151 -7.4
141.043 C9H5N2+ 1 141.0447 -12.06
142.0053 C2H8N2OS[34]S+ 1 142.0036 11.8
142.0396 C8H4N3+ 1 142.04 -2.34
143.0464 C8H5N3+ 1 143.0478 -9.49
144.0541 C8H6N3+ 1 144.0556 -10.37
146.9566 C4H3O2S2+ 2 146.9569 -1.83
146.9745 C7HNOS+ 1 146.9773 -19.6
147.9622 C7O2S+ 3 147.9614 5.59
147.9935 C6H2N3S+ 1 147.9964 -19.5
148.971 C2H3N3OS2+ 3 148.9712 -1.16
149.0008 C6H3N3S+ 1 149.0042 -22.71
149.9917 C3H6N2OS2+ 2 149.9916 0.38
150.009 C9N3+ 2 150.0087 1.91
151.0049 C7H5NOS+ 1 151.0086 -24.72
151.0169 C9HN3+ 2 151.0165 2.88
153.0144 C3H9N2OS2+ 2 153.0151 -4.48
154.0087 C5H4N3OS+ 4 154.007 11.27
154.9996 C9HNO2+ 2 155.0002 -3.88
155.014 C4[13]CH4N3OS+ 1 155.0109 20.53
156.0019 C5H4N3O[34]S+ 1 156.0033 -9.28
157.963 C4H2N2OS2+ 1 157.9603 16.92
158.9564 C5H3O2S2+ 2 158.9569 -3.14
158.9751 C8HNOS+ 1 158.9773 -13.77
159.9705 C7N2OS+ 1 159.9726 -13.07
160.9723 C5H5O2S2+ 3 160.9725 -1.78
161.9672 C4H4NO2S2+ 2 161.9678 -3.64
162.9699 C7HNO2S+ 2 162.9723 -14.29
163.0048 C8H5NOS+ 1 163.0086 -23.45
163.9996 C5H8O2S2+ 1 163.996 22.08
164.9673 C2H3N3O2S2+ 2 164.9661 6.96
165.003 C3H7N3OS2+ 4 165.0025 3.08
165.0202 C8H7NOS+ 1 165.0243 -24.65
165.9971 C7H4NO2S+ 2 165.9957 8.2
166.028 C8H8NOS+ 1 166.0321 -24.61
167.0176 C3H9N3OS2+ 3 167.0182 -3.52
167.0295 C7H7N2OS+ 1 167.0274 12.72
168.0249 C8H8O2S+ 3 168.024 5.44
169.0162 C8H9S2+ 2 169.014 12.92
171.9699 C8N2OS+ 1 171.9726 -15.41
172.9651 C9HO2S+ 1 172.9692 -23.3
173.9672 C5H4NO2S2+ 2 173.9678 -3.3
173.9856 C8H2N2OS+ 1 173.9882 -15.04
174.9627 C4H3N2O2S2+ 2 174.963 -1.99
175.9665 C3[13]CH3N2O2S2+ 1 175.9669 -2.43
175.9832 C5H6NO2S2+ 2 175.9834 -1.14
176.0114 C5H8N2OS2+ 1 176.0073 23.56
177.0077 C6H9O2S2+ 2 177.0038 21.5
178.0147 C6H10O2S2+ 2 178.0117 17.2
179.0229 C8H7N2OS+ 1 179.0274 -24.75
180.0138 C5H10NO2S2+ 2 180.0147 -5.52
180.0299 C4H10N3OS2+ 1 180.026 22.03
181.0192 C8H7NO2S+ 1 181.0192 0.02
183.9702 C9N2OS+ 1 183.9726 -12.72
184.9773 C9HN2OS+ 1 184.9804 -16.7
185.9676 C6H4NO2S2+ 2 185.9678 -0.85
186.9807 C8HN3OS+ 1 186.9835 -14.75
187.9836 C7[13]CHN3OS+ 1 187.9874 -20.29
187.9997 C7H8O2S2+ 2 187.996 19.64
188.9782 C5H5N2O2S2+ 2 188.9787 -2.45
189.9811 C8H2N2O2S+ 2 189.9831 -10.72
191.9792 C8H4N2S2+ 1 191.981 -9.37
194.0348 C8H8N3OS+ 1 194.0383 -18.04
195.9667 C8H4O2S2+ 2 195.9647 10.07
196.031 C8H8N2O2S+ 1 196.0301 4.76
196.9605 C7H3NO2S2+ 1 196.96 2.71
198.9646 C6H3N2O2S2+ 1 198.963 7.83
198.9797 C9HN3OS+ 2 198.9835 -19.21
199.9908 C9H2N3OS+ 2 199.9913 -2.46
201.9841 C9H2N2O2S+ 2 201.9831 4.7
209.9742 C7H4N3OS2+ 1 209.979 -23.05
210.9816 C7H5N3OS2+ 1 210.9869 -24.91
212.9784 C7H5N2O2S2+ 1 212.9787 -1.41
213.974 C6H4N3O2S2+ 2 213.9739 0.33
214.9801 C7H5N2O2S[34]S+ 1 214.975 23.65
222.0352 C9H8N3O2S+ 1 222.0332 9.21
256.0148 C9H10N3O2S2+ 1 256.0209 -23.66
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
108.9846 1356 14
110.9808 852 9
114.0325 2240 23
115.0287 1876 20
115.04 1504 16
116.0359 1024 10
116.0492 2708 28
117.044 708 7
121.9916 1084 11
122.9987 21676 232
123.994 24992 267
124.9984 8072 86
125.9908 5396 57
126.9959 2592 27
127.0174 996 10
128.0015 2788 29
128.9918 520 5
129.0438 2192 23
129.9978 536 5
130.0523 824 8
131.0593 21912 234
132.0625 1380 14
133.9629 2232 23
134.9564 13320 142
135.9614 520 5
135.9937 5636 60
137.0011 1892 20
137.9905 1568 16
138.0091 18928 202
138.9991 596 6
139.0159 3236 34
140.0065 4420 47
140.0361 1540 16
141.014 832 8
141.043 808 8
142.0053 568 6
142.0396 584 6
143.0464 2132 22
144.0541 996 10
146.9566 9804 104
146.9745 964 10
147.9622 880 9
147.9935 7288 78
148.971 956 10
149.0008 4560 48
149.9917 2400 25
150.009 4612 49
151.0049 6440 68
151.0169 36204 387
153.0144 11492 123
154.0087 12688 135
154.9996 1412 15
155.014 584 6
156.0019 628 6
157.963 4460 47
158.9564 36892 395
158.9751 34132 365
159.9705 23448 251
160.9723 24016 257
161.9672 14920 159
162.9699 7352 78
163.0048 1988 21
163.9996 19560 209
164.9673 4396 47
165.003 1912 20
165.0202 18124 194
165.9971 4800 51
166.028 26220 280
167.0176 5156 55
167.0295 2024 21
168.0249 6428 68
169.0162 908 9
171.9699 24388 261
172.9651 93288 999
173.9672 19020 203
173.9856 3160 33
174.9627 50804 544
175.9665 2172 23
175.9832 2244 24
176.0114 2192 23
177.0077 2060 22
178.0147 6700 71
179.0229 2904 31
180.0138 1228 13
180.0299 920 9
181.0192 912 9
183.9702 24200 259
184.9773 8420 90
185.9676 15096 161
186.9807 18316 196
187.9836 1856 19
187.9997 596 6
188.9782 10556 113
189.9811 2480 26
191.9792 1116 11
194.0348 1848 19
195.9667 1656 17
196.031 668 7
196.9605 8644 92
198.9646 740 7
198.9797 776 8
199.9908 524 5
201.9841 596 6
209.9742 616 6
210.9816 19812 212
212.9784 13764 147
213.974 5308 56
214.9801 596 6
222.0352 1152 12
256.0148 3872 41
//
