ACCESSION: MSBNK-Osaka_Univ-OUF00129
RECORD_TITLE: Biopterin; GC-EI-TOF; MS; n TMS; RT:923.251 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$NAME: Biopterin
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₉H₁₁N₅O₃
CH$EXACT_MASS: 237.08619
CH$SMILES: CC(O)C(O)c(c2)nc(C(=O)1)c(n2)N=C(N)N1
CH$IUPAC: InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6-/m0/s1
CH$LINK: CAS 22150-76-1
CH$LINK: CHEMSPIDER 392795
CH$LINK: PUBCHEM 445040
CH$LINK: INCHIKEY LHQIJBMDNUYRAM-DZSWIPIPSA-N
CH$LINK: COMPTOX DTXSID30912041

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$CHROMATOGRAPHY: RETENTION_INDEX 2430.793
AC$CHROMATOGRAPHY: RETENTION_TIME 923.251 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0aos-1922500000-07177d5a450dbf7c637a
PK$NUM_PEAK: 356
PK$PEAK: m/z int. rel.int.
  85 48 48
  86 32 32
  87 33 33
  88 10 10
  89 21 21
  90 8 8
  91 9 9
  92 11 11
  93 12 12
  94 14 14
  95 14 14
  96 11 11
  97 14 14
  98 34 34
  99 197 197
  100 92 92
  101 76 76
  102 24 24
  103 32 32
  104 12 12
  105 24 24
  106 12 12
  107 7 7
  108 7 7
  109 11 11
  110 20 20
  111 21 21
  112 11 11
  113 16 16
  114 11 11
  115 37 37
  116 20 20
  117 790 790
  118 96 96
  119 58 58
  120 14 14
  121 10 10
  122 12 12
  123 15 15
  124 25 25
  125 25 25
  126 23 23
  127 18 18
  128 11 11
  129 9 9
  130 34 34
  131 140 140
  132 55 55
  133 166 166
  134 30 30
  135 23 23
  136 13 13
  137 11 11
  138 14 14
  139 13 13
  140 14 14
  141 19 19
  142 15 15
  143 16 16
  144 16 16
  145 14 14
  146 17 17
  147 555 555
  148 96 96
  149 73 73
  150 20 20
  151 18 18
  152 16 16
  153 24 24
  154 10 10
  155 21 21
  156 12 12
  157 41 41
  158 48 48
  159 18 18
  160 10 10
  161 7 7
  162 6 6
  163 8 8
  164 16 16
  165 15 15
  166 11 11
  167 15 15
  168 12 12
  169 10 10
  170 6 6
  171 147 147
  172 38 38
  173 28 28
  174 12 12
  175 8 8
  176 10 10
  177 12 12
  178 23 23
  179 17 17
  180 15 15
  181 13 13
  182 18 18
  183 10 10
  184 10 10
  185 3 3
  186 3 3
  187 7 7
  188 6 6
  189 12 12
  190 12 12
  191 12 12
  192 21 21
  193 15 15
  194 43 43
  195 17 17
  196 8 8
  197 8 8
  198 11 11
  199 4 4
  200 3 3
  201 4 4
  202 8 8
  203 12 12
  204 14 14
  205 28 28
  206 15 15
  207 11 11
  208 10 10
  209 14 14
  210 8 8
  211 4 4
  212 5 5
  213 3 3
  214 4 4
  215 7 7
  216 18 18
  217 11 11
  218 10 10
  219 11 11
  220 11 11
  221 10 10
  222 47 47
  223 16 16
  224 10 10
  225 4 4
  226 2 2
  227 2 2
  228 8 8
  229 6 6
  230 15 15
  231 18 18
  232 13 13
  233 7 7
  234 10 10
  235 8 8
  236 13 13
  237 11 11
  238 7 7
  239 4 4
  240 3 3
  241 2 2
  242 4 4
  243 3 3
  244 13 13
  245 9 9
  246 20 20
  247 10 10
  248 15 15
  249 11 11
  250 10 10
  251 10 10
  252 10 10
  253 4 4
  254 1 1
  255 2 2
  256 3 3
  257 2 2
  258 16 16
  259 6 6
  260 9 9
  261 7 7
  262 10 10
  263 12 12
  264 15 15
  265 11 11
  266 9 9
  267 7 7
  268 3 3
  269 1 1
  271 1 1
  272 3 3
  273 2 2
  274 8 8
  275 4 4
  276 7 7
  277 13 13
  278 11 11
  279 14 14
  280 7 7
  281 4 4
  282 1 1
  284 1 1
  288 6 6
  289 8 8
  290 40 40
  291 23 23
  292 16 16
  293 8 8
  294 4 4
  295 2 2
  296 1 1
  297 1 1
  299 1 1
  300 1 1
  301 1 1
  302 4 4
  303 11 11
  304 22 22
  305 32 32
  306 25 25
  307 13 13
  308 6 6
  309 2 2
  310 2 2
  312 1 1
  313 1 1
  314 1 1
  315 1 1
  316 4 4
  317 5 5
  318 52 52
  319 39 39
  320 99 99
  321 61 61
  322 24 24
  323 9 9
  324 4 4
  325 1 1
  326 1 1
  328 1 1
  329 1 1
  330 7 7
  331 5 5
  332 17 17
  333 11 11
  334 18 18
  335 29 29
  336 22 22
  337 13 13
  338 9 9
  339 5 5
  340 2 2
  342 1 1
  344 2 2
  345 2 2
  346 10 10
  347 9 9
  348 26 26
  349 13 13
  350 7 7
  351 5 5
  352 4 4
  353 1 1
  354 1 1
  358 1 1
  359 1 1
  360 3 3
  361 3 3
  362 13 13
  363 22 22
  364 22 22
  365 20 20
  366 11 11
  367 5 5
  368 2 2
  369 1 1
  370 1 1
  371 2 2
  372 2 2
  373 2 2
  374 2 2
  375 2 2
  376 5 5
  377 11 11
  378 38 38
  379 45 45
  380 37 37
  381 25 25
  382 10 10
  383 5 5
  384 2 2
  385 2 2
  386 1 1
  387 2 2
  388 2 2
  389 2 2
  390 4 4
  391 9 9
  392 28 28
  393 59 59
  394 64 64
  395 36 36
  396 17 17
  397 8 8
  398 2 2
  399 4 4
  400 4 4
  401 4 4
  402 4 4
  403 3 3
  404 4 4
  405 4 4
  406 11 11
  407 33 33
  408 286 286
  409 999 999
  410 444 444
  411 197 197
  412 57 57
  413 18 18
  414 4 4
  415 1 1
  418 3 3
  419 2 2
  420 8 8
  421 4 4
  422 4 4
  423 2 2
  434 2 2
  435 3 3
  436 2 2
  437 2 2
  442 1 1
  443 1 1
  450 1 1
  451 3 3
  452 5 5
  453 5 5
  454 2 2
  455 1 1
  456 1 1
  465 1 1
  466 3 3
  467 2 2
  468 3 3
  469 1 1
  470 1 1
  479 1 1
  480 7 7
  481 32 32
  482 25 25
  483 15 15
  484 6 6
  485 1 1
  486 1 1
  493 1 1
  494 2 2
  495 2 2
  496 2 2
  497 1 1
//