ACCESSION: MSBNK-Osaka_Univ-OUF00082
RECORD_TITLE: 5-Methylthioadenosine; GC-EI-TOF; MS; n TMS; RT:1034.275 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$NAME: 5-Methylthioadenosine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₁H₁₅N₅O₃S
CH$EXACT_MASS: 297.08956
CH$SMILES: CSC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(n2)c(n3)c(N)nc2
CH$IUPAC: InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
CH$LINK: CAS 2457-80-9
CH$LINK: CHEBI 17509
CH$LINK: CHEMSPIDER 388321
CH$LINK: KEGG C00170
CH$LINK: PUBCHEM CID:439176
CH$LINK: INCHIKEY WUUGFSXJNOTRMR-IOSLPCCCSA-N
CH$LINK: COMPTOX DTXSID20179308

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$CHROMATOGRAPHY: RETENTION_INDEX 2801.016
AC$CHROMATOGRAPHY: RETENTION_TIME 1034.275 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-000i-0940000000-16b1106966ac98c7a107
PK$NUM_PEAK: 233
PK$PEAK: m/z int. rel.int.
  85 76 76
  86 25 25
  87 74 74
  88 10 10
  89 20 20
  90 8 8
  91 14 14
  92 7 7
  93 9 9
  94 6 6
  95 14 14
  96 10 10
  97 35 35
  98 14 14
  99 76 76
  100 24 24
  101 76 76
  102 15 15
  103 98 98
  104 9 9
  105 52 52
  106 9 9
  107 10 10
  108 12 12
  109 32 32
  110 11 11
  111 69 69
  112 11 11
  113 22 22
  114 8 8
  115 48 48
  116 38 38
  117 33 33
  118 8 8
  119 28 28
  120 7 7
  121 8 8
  122 7 7
  123 14 14
  124 9 9
  125 12 12
  126 9 9
  127 37 37
  128 7 7
  129 166 166
  130 25 25
  131 52 52
  132 15 15
  133 77 77
  134 14 14
  135 26 26
  136 15 15
  137 15 15
  138 26 26
  139 7 7
  140 7 7
  141 19 19
  142 42 42
  143 78 78
  144 14 14
  145 24 24
  146 7 7
  147 225 225
  148 40 40
  149 48 48
  150 14 14
  151 14 14
  152 7 7
  153 12 12
  154 5 5
  155 10 10
  156 6 6
  157 19 19
  158 8 8
  159 8 8
  160 4 4
  161 7 7
  162 20 20
  163 12 12
  164 21 21
  165 103 103
  166 25 25
  167 9 9
  168 3 3
  169 353 353
  170 56 56
  171 38 38
  172 8 8
  173 22 22
  174 8 8
  175 516 516
  176 96 96
  177 57 57
  178 13 13
  179 12 12
  180 26 26
  181 11 11
  182 4 4
  183 2 2
  184 2 2
  185 4 4
  186 2 2
  187 4 4
  188 771 771
  189 134 134
  190 85 85
  191 40 40
  192 330 330
  193 59 59
  194 18 18
  195 3 3
  196 2 2
  198 1 1
  199 2 2
  200 1 1
  201 13 13
  202 4 4
  203 4 4
  204 21 21
  205 13 13
  206 71 71
  207 106 106
  208 169 169
  209 44 44
  210 13 13
  211 2 2
  212 1 1
  215 9 9
  216 7 7
  217 53 53
  218 18 18
  219 16 16
  220 17 17
  221 7 7
  222 4 4
  223 3 3
  224 2 2
  225 1 1
  227 1 1
  228 1 1
  229 2 2
  230 9 9
  231 9 9
  232 7 7
  233 5 5
  234 18 18
  235 11 11
  236 999 999
  237 186 186
  238 56 56
  239 9 9
  240 1 1
  241 1 1
  242 2 2
  243 21 21
  244 7 7
  245 89 89
  246 25 25
  247 11 11
  248 7 7
  249 4 4
  250 3 3
  251 2 2
  252 1 1
  253 1 1
  254 1 1
  257 1 1
  258 8 8
  259 8 8
  260 5 5
  261 2 2
  262 9 9
  263 4 4
  264 25 25
  265 8 8
  266 7 7
  267 1 1
  274 2 2
  275 1 1
  276 1 1
  277 2 2
  278 16 16
  279 11 11
  280 36 36
  281 10 10
  282 4 4
  283 1 1
  286 1 1
  288 1 1
  289 14 14
  290 6 6
  291 8 8
  292 3 3
  293 2 2
  294 4 4
  295 1 1
  304 1 1
  305 1 1
  306 21 21
  307 7 7
  308 6 6
  309 1 1
  320 1 1
  321 1 1
  322 10 10
  323 3 3
  324 1 1
  332 1 1
  333 1 1
  334 15 15
  335 6 6
  336 4 4
  337 2 2
  338 13 13
  339 4 4
  340 1 1
  350 1 1
  362 1 1
  376 9 9
  377 4 4
  378 2 2
  379 1 1
  408 2 2
  410 1 1
  423 1 1
  440 1 1
  466 6 6
  467 4 4
  468 2 2
  497 5 5
  498 31 31
  499 20 20
  500 10 10
//