ACCESSION: MSBNK-Kazusa-KZ000028
RECORD_TITLE: Eserine; GC-EI-TOF; MS; 1 TMS; BP:246
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_01494_P000143

CH$NAME: Eserine
CH$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$LINK: INCHIKEY PIJVFDBKTWXHHD-HIFRSBDPSA-N
CH$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$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 2091.2
AC$CHROMATOGRAPHY: RETENTION_TIME 959.963 sec

MS$FOCUSED_ION: BASE_PEAK 246
MS$FOCUSED_ION: DERIVATIVE_TYPE 1 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-001j-1590000000-508da23acfe2c8a2f568
PK$NUM_PEAK: 205
PK$PEAK: m/z int. rel.int.
  82 76 76
  83 26 26
  84 16 16
  85 14 14
  86 15 15
  87 18 18
  88 20 20
  89 78 78
  90 41 41
  91 107 107
  92 29 29
  93 27 27
  94 64 64
  95 34 34
  96 194 194
  97 47 47
  98 10 10
  99 8 8
  100 12 12
  101 45 45
  102 69 69
  103 71 71
  104 35 35
  105 34 34
  106 28 28
  107 27 27
  108 29 29
  109 52 52
  110 8 8
  111 6 6
  112 2 2
  113 12 12
  114 29 29
  115 192 192
  116 108 108
  117 104 104
  118 49 49
  119 20 20
  120 17 17
  121 18 18
  122 25 25
  123 23 23
  124 3 3
  125 4 4
  126 7 7
  127 33 33
  128 83 83
  129 69 69
  130 133 133
  131 87 87
  132 175 175
  133 38 38
  134 17 17
  135 32 32
  136 8 8
  137 24 24
  138 4 4
  139 3 3
  140 16 16
  141 27 27
  142 95 95
  143 101 101
  144 137 137
  145 61 61
  146 53 53
  147 21 21
  148 16 16
  149 33 33
  150 21 21
  151 18 18
  152 6 6
  153 5 5
  154 31 31
  155 26 26
  156 77 77
  157 69 69
  158 116 116
  159 61 61
  160 282 282
  161 58 58
  162 35 35
  163 21 21
  164 20 20
  165 8 8
  166 5 5
  167 8 8
  168 19 19
  169 21 21
  170 44 44
  171 31 31
  172 36 36
  173 29 29
  174 98 98
  175 36 36
  176 21 21
  177 14 14
  178 38 38
  179 10 10
  180 7 7
  181 4 4
  182 7 7
  183 10 10
  184 21 21
  185 25 25
  186 35 35
  187 34 34
  188 45 45
  189 19 19
  190 61 61
  191 23 23
  192 29 29
  193 7 7
  194 9 9
  195 6 6
  196 5 5
  197 4 4
  198 11 11
  199 10 10
  200 24 24
  201 27 27
  202 74 74
  203 73 73
  204 44 44
  205 18 18
  206 9 9
  207 4 4
  208 5 5
  209 2 2
  210 2 2
  211 2 2
  212 4 4
  213 4 4
  214 16 16
  215 23 23
  216 91 91
  217 92 92
  218 317 317
  219 97 97
  220 33 33
  221 7 7
  222 2 2
  223 1 1
  224 2 2
  225 3 3
  226 4 4
  227 4 4
  228 12 12
  229 19 19
  230 63 63
  231 52 52
  232 755 755
  233 767 767
  234 278 278
  235 66 66
  236 12 12
  237 2 2
  238 1 1
  239 1 1
  240 1 1
  241 3 3
  242 6 6
  243 12 12
  244 45 45
  245 56 56
  246 999 999
  247 296 296
  248 97 97
  249 26 26
  250 5 5
  251 1 1
  252 1 1
  253 1 1
  254 1 1
  255 1 1
  256 2 2
  257 7 7
  258 55 55
  259 35 35
  260 105 105
  261 41 41
  262 20 20
  263 6 6
  264 3 3
  265 2 2
  266 2 2
  267 1 1
  268 1 1
  269 1 1
  270 1 1
  271 3 3
  272 3 3
  273 11 11
  274 19 19
  275 96 96
  276 25 25
  277 7 7
  278 2 2
  279 1 1
  287 1 1
  288 6 6
  289 47 47
  290 819 819
  291 190 190
  292 48 48
  293 6 6
//