ACCESSION: MSBNK-RIKEN-PR010120
RECORD_TITLE: S-Adenosyl-L-methionine; GC-EI-TOF; MS; 3 TMS; BP:73
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

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$LINK: CAS 24346-00-7
CH$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$CHROMATOGRAPHY: RETENTION_INDEX 2793.1
AC$CHROMATOGRAPHY: RETENTION_TIME 613.342 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C24H47N6O5SSi3
MS$FOCUSED_ION: DERIVATIVE_MASS 615.26364
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00dr-9730000000-29571423722e2b772a09
PK$NUM_PEAK: 193
PK$PEAK: m/z int. rel.int.
  60 7 7
  61 181 181
  62 7 7
  63 8 8
  64 1 1
  65 4 4
  66 4 4
  67 4 4
  69 8 8
  70 9 9
  71 8 8
  72 16 16
  73 999 999
  74 96 96
  75 78 78
  76 6 6
  77 9 9
  78 1 1
  79 5 5
  80 1 1
  81 8 8
  82 3 3
  83 4 4
  84 30 30
  85 24 24
  86 7 7
  87 19 19
  88 2 2
  89 5 5
  90 1 1
  91 3 3
  92 2 2
  93 2 2
  94 1 1
  95 3 3
  96 2 2
  97 9 9
  98 4 4
  99 23 23
  100 7 7
  101 24 24
  102 4 4
  103 31 31
  104 2 2
  105 15 15
  106 2 2
  107 2 2
  108 3 3
  109 9 9
  110 3 3
  111 21 21
  112 3 3
  113 6 6
  114 2 2
  115 14 14
  116 11 11
  117 9 9
  118 2 2
  119 7 7
  120 2 2
  121 2 2
  122 1 1
  123 4 4
  124 2 2
  125 3 3
  126 2 2
  127 11 11
  128 1 1
  129 58 58
  130 8 8
  131 15 15
  132 3 3
  133 21 21
  134 3 3
  135 6 6
  136 3 3
  137 4 4
  138 7 7
  139 2 2
  140 2 2
  141 5 5
  142 15 15
  143 23 23
  144 3 3
  145 5 5
  146 1 1
  147 73 73
  148 12 12
  149 14 14
  150 3 3
  151 3 3
  152 1 1
  153 3 3
  154 1 1
  155 2 2
  156 2 2
  157 6 6
  158 2 2
  159 2 2
  160 1 1
  161 2 2
  162 5 5
  163 3 3
  164 6 6
  165 32 32
  166 7 7
  167 2 2
  168 1 1
  169 123 123
  170 18 18
  171 12 12
  172 2 2
  173 6 6
  174 2 2
  175 176 176
  176 32 32
  177 19 19
  178 4 4
  179 3 3
  180 8 8
  181 3 3
  182 1 1
  185 1 1
  187 1 1
  188 246 246
  189 41 41
  190 25 25
  191 10 10
  192 95 95
  193 15 15
  194 4 4
  201 3 3
  202 1 1
  203 1 1
  204 7 7
  205 3 3
  206 22 22
  207 35 35
  208 61 61
  209 13 13
  210 3 3
  215 2 2
  216 1 1
  217 17 17
  218 5 5
  219 4 4
  220 5 5
  221 1 1
  230 2 2
  231 2 2
  232 1 1
  234 4 4
  235 4 4
  236 327 327
  237 56 56
  238 16 16
  239 2 2
  243 5 5
  244 2 2
  245 26 26
  246 6 6
  247 3 3
  248 1 1
  258 2 2
  259 2 2
  260 1 1
  262 2 2
  264 7 7
  265 2 2
  266 1 1
  278 4 4
  279 3 3
  280 11 11
  281 3 3
  282 1 1
  289 3 3
  290 1 1
  291 1 1
  292 1 1
  306 5 5
  307 1 1
  308 1 1
  322 2 2
  334 3 3
  335 1 1
  338 3 3
  376 2 2
  466 2 2
  497 2 2
  498 9 9
  499 4 4
  500 2 2
  513 2 2
//