ACCESSION: MSBNK-RIKEN-PR010154
RECORD_TITLE: Eserine; GC-EI-TOF; MS; 1 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$NAME: Eserine
CH$NAME: Physostigmine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₅H₂₁N₃O₂
CH$EXACT_MASS: 275.16338
CH$SMILES: CNC(=O)Oc(c3)cc(c(c3)1)C(C)(C2)C(N(C)C2)N(C)1
CH$IUPAC: InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1
CH$LINK: CAS 57-47-6
CH$LINK: KEGG C06535
CH$LINK: NIKKAJI J4.579I
CH$LINK: PUBCHEM 8765
CH$LINK: INCHIKEY PIJVFDBKTWXHHD-HIFRSBDPSA-N
CH$LINK: COMPTOX DTXSID3023471

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$CHROMATOGRAPHY: RETENTION_INDEX 1870.5
AC$CHROMATOGRAPHY: RETENTION_TIME 490.231 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C18H29N3O2Si
MS$FOCUSED_ION: DERIVATIVE_MASS 347.2029
MS$FOCUSED_ION: DERIVATIVE_TYPE 1 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00ea-6790000000-c7dad12610a8d73fb915
PK$NUM_PEAK: 226
PK$PEAK: m/z int. rel.int.
  60 14 14
  61 28 28
  62 22 22
  63 60 60
  64 19 19
  65 55 55
  66 32 32
  67 34 34
  68 5 5
  69 6 6
  70 34 34
  71 22 22
  72 31 31
  73 999 999
  74 110 110
  75 103 103
  76 35 35
  77 115 115
  78 41 41
  79 54 54
  80 40 40
  81 61 61
  82 51 51
  83 18 18
  84 11 11
  85 10 10
  86 11 11
  87 14 14
  88 14 14
  89 57 57
  90 29 29
  91 74 74
  92 20 20
  93 20 20
  94 44 44
  95 20 20
  96 132 132
  97 31 31
  98 7 7
  99 6 6
  100 9 9
  101 30 30
  102 46 46
  103 51 51
  104 26 26
  105 24 24
  106 20 20
  107 19 19
  108 17 17
  109 31 31
  110 6 6
  111 4 4
  112 1 1
  113 8 8
  114 18 18
  115 130 130
  116 75 75
  117 75 75
  118 37 37
  119 15 15
  120 12 12
  121 12 12
  122 16 16
  123 14 14
  124 2 2
  125 3 3
  126 5 5
  127 22 22
  128 58 58
  129 46 46
  130 93 93
  131 63 63
  132 127 127
  133 27 27
  134 12 12
  135 24 24
  136 5 5
  137 15 15
  138 3 3
  139 2 2
  140 11 11
  141 19 19
  142 65 65
  143 67 67
  144 94 94
  145 45 45
  146 39 39
  147 15 15
  148 12 12
  149 23 23
  150 14 14
  151 12 12
  152 4 4
  153 4 4
  154 20 20
  155 18 18
  156 51 51
  157 45 45
  158 76 76
  159 42 42
  160 198 198
  161 40 40
  162 23 23
  163 12 12
  164 14 14
  165 5 5
  166 4 4
  167 5 5
  168 13 13
  169 14 14
  170 29 29
  171 20 20
  172 25 25
  173 21 21
  174 67 67
  175 24 24
  176 16 16
  177 10 10
  178 24 24
  179 6 6
  180 5 5
  181 3 3
  182 5 5
  183 6 6
  184 14 14
  185 17 17
  186 26 26
  187 24 24
  188 31 31
  189 12 12
  190 37 37
  191 10 10
  192 19 19
  193 4 4
  194 6 6
  195 4 4
  196 4 4
  197 2 2
  198 9 9
  199 7 7
  200 18 18
  201 18 18
  202 54 54
  203 46 46
  204 27 27
  205 10 10
  206 5 5
  207 2 2
  208 3 3
  209 1 1
  210 1 1
  211 1 1
  212 3 3
  213 2 2
  214 10 10
  215 14 14
  216 57 57
  217 63 63
  218 183 183
  219 54 54
  220 18 18
  221 4 4
  222 1 1
  223 1 1
  224 1 1
  225 1 1
  226 2 2
  227 2 2
  228 6 6
  229 9 9
  230 31 31
  231 25 25
  232 374 374
  233 386 386
  234 138 138
  235 34 34
  236 6 6
  237 1 1
  238 1 1
  239 1 1
  240 1 1
  241 1 1
  242 3 3
  243 6 6
  244 24 24
  245 23 23
  246 557 557
  247 163 163
  248 52 52
  249 14 14
  250 3 3
  251 1 1
  252 1 1
  254 1 1
  255 1 1
  256 2 2
  257 3 3
  258 32 32
  259 18 18
  260 58 58
  261 22 22
  262 11 11
  263 3 3
  264 2 2
  265 1 1
  266 1 1
  267 1 1
  268 1 1
  269 1 1
  270 1 1
  271 1 1
  272 2 2
  273 5 5
  274 8 8
  275 49 49
  276 12 12
  277 4 4
  278 1 1
  279 1 1
  288 2 2
  289 20 20
  290 421 421
  291 101 101
  292 28 28
  293 4 4
  294 1 1
//