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
//