MassBank Record: MSBNK-Osaka_Univ-OUF00083
ACCESSION: MSBNK-Osaka_Univ-OUF00083
RECORD_TITLE: 5-Sulfosalicylic acid; GC-EI-TOF; MS; n TMS; RT:835.429 sec
DATE: 2016.01.19 (Created 2010.05.20, modified 2013.04.24)
AUTHORS: Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.
CH$NAME: 5-Sulfosalicylate
CH$NAME: 5-Sulfosalicylic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C11H8N2S
CH$EXACT_MASS: 200.04082
CH$SMILES: Nc(s3)nc(c13)c(c2)c(ccc2)cc1
CH$IUPAC: InChI=1S/C11H8N2S/c12-11-13-10-8-4-2-1-3-7(8)5-6-9(10)14-11/h1-6H,(H2,12,13)
CH$LINK: CAS
97-05-2
CH$LINK: CHEMSPIDER
85607
CH$LINK: PUBCHEM
CID:94880
CH$LINK: INCHIKEY
FECQXVPRUCCUIL-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID2068216
AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min)
AC$CHROMATOGRAPHY: RETENTION_INDEX 2171.390
AC$CHROMATOGRAPHY: RETENTION_TIME 835.429 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-01ba-1940400000-59844b8b092c4b6d955e
PK$NUM_PEAK: 231
PK$PEAK: m/z int. rel.int.
85 36 36
86 4 4
87 24 24
88 9 9
89 82 82
90 37 37
91 139 139
92 29 29
93 111 111
94 10 10
95 106 106
96 34 34
97 16 16
98 4 4
99 19 19
100 4 4
101 9 9
102 10 10
103 99 99
104 42 42
105 135 135
106 32 32
107 67 67
108 11 11
109 35 35
110 5 5
111 18 18
112 2 2
113 4 4
114 2 2
115 71 71
116 12 12
117 51 51
118 24 24
119 155 155
120 29 29
121 111 111
122 29 29
123 27 27
124 7 7
125 2 2
126 2 2
127 8 8
128 6 6
129 21 21
130 3 3
131 87 87
132 12 12
133 272 272
134 69 69
135 149 149
136 44 44
137 50 50
138 5 5
139 5 5
140 1 1
141 8 8
142 1 1
143 22 22
144 4 4
145 20 20
146 5 5
147 350 350
148 78 78
149 363 363
150 60 60
151 38 38
152 5 5
153 9 9
154 2 2
155 6 6
156 1 1
157 4 4
158 4 4
159 25 25
160 3 3
161 23 23
162 11 11
163 81 81
164 30 30
165 43 43
166 11 11
167 33 33
168 6 6
169 11 11
170 1 1
173 8 8
174 3 3
175 10 10
176 2 2
177 63 63
178 16 16
179 45 45
180 26 26
181 19 19
182 15 15
183 5 5
185 1 1
189 6 6
190 4 4
191 71 71
192 46 46
193 329 329
194 61 61
195 61 61
196 14 14
197 6 6
202 4 4
203 2 2
205 10 10
206 7 7
207 71 71
208 17 17
209 164 164
210 30 30
211 13 13
212 2 2
213 6 6
214 1 1
215 1 1
217 2 2
219 6 6
220 3 3
221 50 50
222 18 18
223 57 57
224 13 13
225 9 9
226 4 4
227 1 1
228 2 2
229 2 2
231 2 2
232 1 1
233 20 20
234 7 7
235 14 14
236 11 11
237 26 26
238 6 6
239 10 10
240 4 4
241 19 19
242 3 3
243 3 3
245 1 1
247 7 7
248 3 3
249 15 15
250 9 9
251 357 357
252 91 91
253 43 43
254 7 7
255 6 6
256 2 2
257 324 324
258 55 55
259 33 33
260 5 5
261 2 2
263 3 3
264 2 2
265 25 25
266 21 21
267 19 19
268 4 4
269 1 1
270 1 1
271 1 1
272 1 1
273 19 19
274 1 1
275 2 2
276 2 2
278 1 1
279 2 2
280 3 3
281 10 10
282 4 4
283 3 3
284 1 1
285 1 1
286 1 1
287 8 8
288 3 3
291 1 1
297 4 4
298 1 1
301 3 3
303 1 1
305 1 1
309 1 1
311 2 2
314 4 4
315 32 32
316 11 11
317 5 5
318 2 2
323 2 2
325 2 2
329 11 11
330 7 7
331 136 136
332 35 35
333 17 17
334 4 4
335 1 1
338 1 1
345 24 24
346 7 7
347 7 7
361 3 3
362 2 2
363 1 1
371 1 1
373 1 1
403 2 2
404 1 1
413 1 1
416 1 1
417 5 5
418 97 97
419 999 999
420 467 467
421 257 257
422 84 84
423 21 21
424 6 6
425 1 1
435 1 1
//