ACCESSION: MSBNK-Kazusa-KZ000263
RECORD_TITLE: S-Adenosyl-L-methionine; GC-EI-TOF; MS; 3 TMS; BP:236
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_01659_P000168

CH$NAME: S-Adenosyl-L-methionine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₅H₂₂N₆O₅S
CH$EXACT_MASS: 398.13724
CH$SMILES: [O-1]C(=O)C(N)CC[S+1](C)CC(O1)C(O)C(O)C1n(c3)c(n2)c(n3)c(N)nc2
CH$IUPAC: InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1
CH$LINK: CAS 29908-03-0
CH$LINK: KEGG C00019
CH$LINK: INCHIKEY MEFKEPWMEQBLKI-AIRLBKTGSA-N
CH$LINK: COMPTOX DTXSID6032019

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$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 3090.2
AC$CHROMATOGRAPHY: RETENTION_TIME 1271.46 sec

MS$FOCUSED_ION: BASE_PEAK 236
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-000i-1940000000-2fc7534f072c860bff15
PK$NUM_PEAK: 246
PK$PEAK: m/z int. rel.int.
  82 13 13
  83 30 30
  84 130 130
  85 97 97
  86 31 31
  87 81 81
  88 12 12
  89 22 22
  90 10 10
  91 16 16
  92 10 10
  93 9 9
  94 7 7
  95 16 16
  96 12 12
  97 38 38
  98 16 16
  99 93 93
  100 28 28
  101 94 94
  102 18 18
  103 108 108
  104 9 9
  105 60 60
  106 9 9
  107 11 11
  108 17 17
  109 49 49
  110 14 14
  111 86 86
  112 14 14
  113 28 28
  114 9 9
  115 60 60
  116 43 43
  117 38 38
  118 9 9
  119 31 31
  120 7 7
  121 9 9
  122 8 8
  123 16 16
  124 10 10
  125 14 14
  126 10 10
  127 38 38
  128 8 8
  129 215 215
  130 30 30
  131 61 61
  132 15 15
  133 83 83
  134 15 15
  135 28 28
  136 16 16
  137 17 17
  138 29 29
  139 7 7
  140 8 8
  141 22 22
  142 46 46
  143 84 84
  144 15 15
  145 24 24
  146 7 7
  147 263 263
  148 46 46
  149 51 51
  150 15 15
  151 15 15
  152 7 7
  153 12 12
  154 5 5
  155 11 11
  156 6 6
  157 22 22
  158 8 8
  159 8 8
  160 4 4
  161 8 8
  162 22 22
  163 12 12
  164 23 23
  165 122 122
  166 23 23
  167 10 10
  168 3 3
  169 342 342
  170 54 54
  171 37 37
  172 7 7
  173 23 23
  174 7 7
  175 508 508
  176 92 92
  177 56 56
  178 13 13
  179 13 13
  180 29 29
  181 11 11
  182 4 4
  183 2 2
  184 3 3
  185 4 4
  186 2 2
  187 4 4
  188 657 657
  189 113 113
  190 73 73
  191 38 38
  192 331 331
  193 56 56
  194 17 17
  195 3 3
  196 2 2
  197 1 1
  198 1 1
  199 2 2
  200 2 2
  201 13 13
  202 4 4
  203 4 4
  204 23 23
  205 13 13
  206 74 74
  207 116 116
  208 192 192
  209 42 42
  210 11 11
  211 2 2
  212 1 1
  214 1 1
  215 8 8
  216 7 7
  217 59 59
  218 20 20
  219 15 15
  220 17 17
  221 7 7
  222 3 3
  223 3 3
  224 1 1
  225 1 1
  226 1 1
  227 1 1
  228 1 1
  229 2 2
  230 9 9
  231 11 11
  232 7 7
  233 5 5
  234 18 18
  235 16 16
  236 999 999
  237 178 178
  238 53 53
  239 8 8
  240 1 1
  241 1 1
  242 1 1
  243 22 22
  244 7 7
  245 89 89
  246 25 25
  247 10 10
  248 7 7
  249 4 4
  250 3 3
  251 2 2
  252 2 2
  253 1 1
  254 1 1
  257 1 1
  258 8 8
  259 8 8
  260 5 5
  261 3 3
  262 8 8
  263 4 4
  264 28 28
  265 8 8
  266 6 6
  267 1 1
  268 1 1
  274 2 2
  276 2 2
  277 3 3
  278 15 15
  279 10 10
  280 36 36
  281 9 9
  282 4 4
  286 1 1
  287 1 1
  288 1 1
  289 11 11
  290 5 5
  291 7 7
  292 3 3
  293 1 1
  294 3 3
  295 1 1
  304 1 1
  305 3 3
  306 21 21
  307 7 7
  308 5 5
  309 1 1
  310 1 1
  320 2 2
  321 1 1
  322 9 9
  323 2 2
  324 1 1
  332 1 1
  333 2 2
  334 15 15
  335 5 5
  336 3 3
  337 4 4
  338 12 12
  339 3 3
  340 1 1
  348 1 1
  350 1 1
  360 1 1
  362 1 1
  375 1 1
  376 7 7
  377 2 2
  378 2 2
  394 1 1
  408 2 2
  409 1 1
  410 1 1
  423 1 1
  440 1 1
  465 2 2
  466 6 6
  467 3 3
  468 1 1
  496 1 1
  497 13 13
  498 32 32
  499 17 17
  500 8 8
//