ACCESSION: MSBNK-Osaka_Univ-OUF00130
RECORD_TITLE: Biotin; GC-EI-TOF; MS; n TMS; RT:938.702 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$NAME: Biotin
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₀H₁₆N₂O₃S
CH$EXACT_MASS: 244.08816
CH$SMILES: OC(=O)CCCC[C@H](S1)[C@@H](N2)[C@@H](NC(=O)2)C1
CH$IUPAC: InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
CH$LINK: CAS 58-85-5
CH$LINK: CHEBI 15956
CH$LINK: CHEMSPIDER 149962
CH$LINK: KEGG C00120 D00029
CH$LINK: PUBCHEM CID:171548
CH$LINK: INCHIKEY YBJHBAHKTGYVGT-ZKWXMUAHSA-N
CH$LINK: COMPTOX DTXSID7022679

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$CHROMATOGRAPHY: RETENTION_INDEX 2479.307
AC$CHROMATOGRAPHY: RETENTION_TIME 938.702 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)

PK$SPLASH: splash10-0f76-1960000000-b21ddd69490cac3254f8
PK$NUM_PEAK: 279
PK$PEAK: m/z int. rel.int.
  85 226 226
  86 104 104
  87 110 110
  88 27 27
  89 31 31
  90 26 26
  91 126 126
  92 22 22
  93 33 33
  94 19 19
  95 57 57
  96 34 34
  97 142 142
  98 71 71
  99 135 135
  100 393 393
  101 84 84
  102 37 37
  103 30 30
  104 12 12
  105 43 43
  106 23 23
  107 14 14
  108 29 29
  109 16 16
  110 30 30
  111 49 49
  112 174 174
  113 147 147
  114 41 41
  115 55 55
  116 95 95
  117 118 118
  118 29 29
  119 53 53
  120 22 22
  121 14 14
  122 9 9
  123 62 62
  124 24 24
  125 31 31
  126 49 49
  127 258 258
  128 58 58
  129 104 104
  130 50 50
  131 89 89
  132 84 84
  133 110 110
  134 26 26
  135 16 16
  136 8 8
  137 14 14
  138 20 20
  139 39 39
  140 31 31
  141 46 46
  142 28 28
  143 24 24
  144 15 15
  145 17 17
  146 16 16
  147 312 312
  148 68 68
  149 50 50
  150 17 17
  151 37 37
  152 20 20
  153 216 216
  154 70 70
  155 50 50
  156 26 26
  157 56 56
  158 29 29
  159 31 31
  160 11 11
  161 9 9
  162 4 4
  163 5 5
  164 7 7
  165 11 11
  166 70 70
  167 43 43
  168 60 60
  169 132 132
  170 35 35
  171 30 30
  172 43 43
  173 62 62
  174 29 29
  175 12 12
  176 6 6
  177 3 3
  178 4 4
  179 6 6
  180 7 7
  181 8 8
  182 9 9
  183 16 16
  184 11 11
  185 78 78
  186 24 24
  187 22 22
  188 26 26
  189 691 691
  190 188 188
  191 71 71
  192 16 16
  193 6 6
  194 5 5
  195 8 8
  196 7 7
  197 13 13
  198 9 9
  199 17 17
  200 11 11
  201 8 8
  202 4 4
  203 16 16
  204 477 477
  205 228 228
  206 72 72
  207 23 23
  208 7 7
  209 8 8
  210 5 5
  211 9 9
  212 8 8
  213 143 143
  214 53 53
  215 32 32
  216 9 9
  217 4 4
  218 3 3
  219 2 2
  220 2 2
  221 5 5
  222 5 5
  223 7 7
  224 4 4
  225 11 11
  226 14 14
  227 110 110
  228 329 329
  229 208 208
  230 57 57
  231 19 19
  232 5 5
  233 2 2
  235 2 2
  236 2 2
  237 4 4
  238 4 4
  239 13 13
  240 15 15
  241 999 999
  242 548 548
  243 174 174
  244 47 47
  245 10 10
  246 3 3
  247 2 2
  251 2 2
  253 5 5
  254 4 4
  255 24 24
  256 11 11
  257 6 6
  258 1 1
  259 3 3
  261 1 1
  262 1 1
  263 1 1
  265 4 4
  266 1 1
  267 3 3
  268 1 1
  269 5 5
  270 1 1
  271 3 3
  272 2 2
  273 8 8
  274 2 2
  275 1 1
  276 1 1
  277 1 1
  279 1 1
  281 15 15
  282 5 5
  283 6 6
  284 2 2
  285 4 4
  286 1 1
  287 11 11
  288 13 13
  289 4 4
  290 2 2
  291 1 1
  293 1 1
  295 2 2
  297 5 5
  298 2 2
  299 3 3
  300 1 1
  301 8 8
  302 2 2
  303 2 2
  306 1 1
  307 1 1
  308 1 1
  311 1 1
  312 4 4
  313 4 4
  314 4 4
  315 5 5
  316 2 2
  319 1 1
  323 3 3
  324 1 1
  325 1 1
  326 1 1
  327 3 3
  328 2 2
  329 25 25
  330 10 10
  331 5 5
  332 2 2
  335 1 1
  339 1 1
  340 1 1
  341 3 3
  342 1 1
  343 5 5
  344 4 4
  345 3 3
  346 1 1
  354 1 1
  355 14 14
  356 6 6
  357 6 6
  358 2 2
  369 2 2
  370 1 1
  371 10 10
  372 5 5
  373 3 3
  374 2 2
  375 1 1
  376 1 1
  386 1 1
  387 2 2
  388 1 1
  399 1 1
  400 1 1
  402 1 1
  412 4 4
  413 34 34
  414 21 21
  415 11 11
  416 5 5
  417 1 1
  427 2 2
  428 1 1
  429 2 2
  430 2 2
  431 1 1
  444 23 23
  445 130 130
  446 71 71
  447 36 36
  448 14 14
  449 4 4
  458 1 1
  459 12 12
  460 23 23
  461 13 13
  462 5 5
  463 2 2
  495 1 1
//