ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008182
RECORD_TITLE: GENIPIN; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: NARA WOMEN'S UNIVERSITY
LICENSE: CC BY-NC-SA

CH$NAME: GENIPIN
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₄O₅
CH$EXACT_MASS: 226.08412
CH$SMILES: COC(=O)C(=C2)C([H])(C1)C([H])(C(O)O2)C(CO)=C1
CH$IUPAC: InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2,5,7,9,11-12,14H,3-4H2,1H3/t7-,9-,11-/m1/s1
CH$LINK: CAS 6902-77-8
CH$LINK: INCHIKEY AZKVWQKMDGGDSV-BCMRRPTOSA-N
CH$LINK: COMPTOX DTXSID30894999

AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-004l-9400000000-a1fa3ff13ee4ffa42567
PK$NUM_PEAK: 132
PK$PEAK: m/z int. rel.int.
  14 3.63 36
  15 41.82 418
  18 2.17 22
  19 2.23 22
  26 4.35 44
  27 30.41 304
  29 51.21 512
  30 3.73 37
  31 33.64 336
  33 6.14 61
  37 1.97 20
  38 7.15 72
  39 61.36 614
  40 12.8 128
  41 49.78 498
  42 15.82 158
  43 27.54 275
  44 3.45 35
  45 7.88 79
  46 1.77 18
  47 2.36 24
  50 12.18 122
  51 36.27 363
  52 14.73 147
  53 38.42 384
  54 8.47 85
  55 25.49 255
  56 1.88 19
  57 5.31 53
  59 20.36 204
  60 2.5 25
  61 5.46 55
  62 4.49 45
  63 14.48 145
  64 4.37 44
  65 34.3 343
  66 20.85 209
  67 36.4 364
  68 14.63 146
  69 13.2 132
  70 4.43 44
  71 19.47 195
  72 1.25 13
  73 1.26 13
  74 8.97 90
  75 3.9 39
  76 2.88 29
  77 57.78 578
  78 77.66 777
  79 47.27 473
  80 11.96 120
  81 32.7 327
  82 9.41 94
  83 6.41 64
  84 1.31 13
  85 2.74 27
  86 1.45 15
  87 1.07 11
  89 6.58 66
  90 6.94 69
  91 99.99 999
  92 20.4 204
  93 10.64 106
  94 7.57 76
  95 30.16 302
  96 39.96 400
  97 7.99 80
  98 3.73 37
  99 3.93 39
  100 1.38 14
  101 1.78 18
  102 6.8 68
  103 14.53 145
  104 7.3 73
  105 20.5 205
  106 19.49 195
  107 19.32 193
  108 6 60
  109 5.77 58
  110 2.42 24
  111 3.64 36
  117 2.35 24
  118 5.83 58
  119 45.57 456
  120 63.24 632
  121 21.25 213
  123 3.76 38
  124 12.36 124
  125 2.9 29
  127 2.12 21
  128 3 30
  129 1.41 14
  130 5.46 55
  131 11.03 110
  132 2.3 23
  133 2.77 28
  134 2.27 23
  135 11.13 111
  136 3.79 38
  137 5.1 51
  138 2.13 21
  139 7.4 74
  140 1.2 12
  146 2.63 26
  147 43.11 431
  148 79.82 798
  149 17.29 173
  150 2.39 24
  151 5.8 58
  152 3.08 31
  158 2.66 27
  159 2.23 22
  161 1.51 15
  162 21.91 219
  163 4.34 43
  164 1.71 17
  165 6.49 65
  166 2.15 22
  175 7.29 73
  176 34.91 349
  177 9.84 98
  178 1.63 16
  179 6.93 69
  180 26.62 266
  181 3.15 32
  190 16.61 166
  191 2.61 26
  194 3.69 37
  195 6.29 63
  208 7.45 75
  209 1.29 13
  226 4.01 40
//