ACCESSION: MSBNK-Osaka_Univ-OUF00097
RECORD_TITLE: Adenosine; GC-EI-TOF; MS; n TMS; RT:984.759 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$NAME: Adenosine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₀H₁₃N₅O₄
CH$EXACT_MASS: 267.09675
CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(n2)c(n3)c(N)nc2
CH$IUPAC: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
CH$LINK: CAS 58-61-7
CH$LINK: CHEBI 16335
CH$LINK: CHEMSPIDER 54923
CH$LINK: PUBCHEM CID:60961
CH$LINK: INCHIKEY OIRDTQYFTABQOQ-KQYNXXCUSA-N
CH$LINK: COMPTOX DTXSID1022558

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$CHROMATOGRAPHY: RETENTION_INDEX 2629.715
AC$CHROMATOGRAPHY: RETENTION_TIME 984.759 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-001s-0790000000-cc3bcd977e11efd4ea25
PK$NUM_PEAK: 251
PK$PEAK: m/z int. rel.int.
  85 77 77
  86 28 28
  87 28 28
  88 16 16
  89 60 60
  90 8 8
  91 5 5
  92 5 5
  93 8 8
  94 6 6
  95 16 16
  96 12 12
  97 34 34
  98 20 20
  99 85 85
  100 33 33
  101 112 112
  102 24 24
  103 579 579
  104 59 59
  105 31 31
  106 6 6
  107 5 5
  108 12 12
  109 27 27
  110 11 11
  111 87 87
  112 16 16
  113 53 53
  114 13 13
  115 109 109
  116 73 73
  117 119 119
  118 18 18
  119 34 34
  120 6 6
  121 7 7
  122 7 7
  123 15 15
  124 10 10
  125 15 15
  126 15 15
  127 32 32
  128 10 10
  129 191 191
  130 33 33
  131 89 89
  132 26 26
  133 168 168
  134 28 28
  135 34 34
  136 16 16
  137 21 21
  138 33 33
  139 8 8
  140 12 12
  141 24 24
  142 29 29
  143 88 88
  144 28 28
  145 35 35
  146 10 10
  147 493 493
  148 85 85
  149 78 78
  150 23 23
  151 20 20
  152 9 9
  153 31 31
  154 7 7
  155 13 13
  156 14 14
  157 42 42
  158 14 14
  159 13 13
  160 6 6
  161 7 7
  162 20 20
  163 11 11
  164 32 32
  165 128 128
  166 32 32
  167 13 13
  168 11 11
  169 127 127
  170 23 23
  171 22 22
  172 6 6
  173 10 10
  174 5 5
  175 11 11
  176 29 29
  177 20 20
  178 13 13
  179 16 16
  180 29 29
  181 13 13
  182 5 5
  183 5 5
  184 2 2
  185 4 4
  186 2 2
  187 7 7
  188 3 3
  189 52 52
  190 23 23
  191 52 52
  192 444 444
  193 78 78
  194 26 26
  195 4 4
  196 3 3
  197 1 1
  199 2 2
  200 1 1
  201 4 4
  202 4 4
  203 11 11
  204 26 26
  205 21 21
  206 115 115
  207 86 86
  208 241 241
  209 51 51
  210 16 16
  211 3 3
  212 1 1
  214 2 2
  215 20 20
  216 14 14
  217 412 412
  218 102 102
  219 58 58
  220 31 31
  221 15 15
  222 7 7
  223 6 6
  224 1 1
  225 1 1
  227 1 1
  228 1 1
  229 18 18
  230 999 999
  231 238 238
  232 112 112
  233 25 25
  234 20 20
  235 13 13
  236 899 899
  237 168 168
  238 47 47
  239 10 10
  240 3 3
  241 1 1
  242 3 3
  243 191 191
  244 52 52
  245 442 442
  246 106 106
  247 46 46
  248 17 17
  249 6 6
  250 7 7
  251 3 3
  252 1 1
  257 20 20
  258 53 53
  259 95 95
  260 30 30
  261 12 12
  262 11 11
  263 8 8
  264 65 65
  265 23 23
  266 16 16
  267 4 4
  268 1 1
  270 1 1
  273 1 1
  274 1 1
  276 1 1
  277 3 3
  278 29 29
  279 59 59
  280 111 111
  281 34 34
  282 15 15
  283 2 2
  286 3 3
  290 4 4
  291 5 5
  292 6 6
  293 5 5
  294 4 4
  295 2 2
  296 2 2
  303 1 1
  304 2 2
  305 4 4
  306 54 54
  307 19 19
  308 15 15
  309 4 4
  310 2 2
  318 1 1
  319 4 4
  320 17 17
  321 12 12
  322 65 65
  323 22 22
  324 9 9
  325 2 2
  331 2 2
  332 1 1
  333 3 3
  334 28 28
  335 10 10
  336 5 5
  337 23 23
  338 10 10
  339 3 3
  346 4 4
  347 4 4
  348 32 32
  349 14 14
  350 8 8
  351 2 2
  352 1 1
  360 2 2
  362 6 6
  363 2 2
  364 1 1
  375 7 7
  376 9 9
  377 4 4
  378 3 3
  379 1 1
  380 1 1
  392 2 2
  393 1 1
  394 6 6
  395 2 2
  408 2 2
  436 1 1
  450 4 4
  451 4 4
  452 7 7
  453 3 3
  465 4 4
  466 5 5
  467 1 1
//