ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007136
RECORD_TITLE: NOOTKATONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SODA AROMATIC CO., LTD.
LICENSE: CC BY-NC-SA

CH$NAME: NOOTKATONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₂₂O
CH$EXACT_MASS: 218.16707
CH$SMILES: CC(=C)C(C2)CC(C)(C(C)1)C(C2)=CC(=O)C1
CH$IUPAC: InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1
CH$LINK: CAS 4674-50-4
CH$LINK: INCHIKEY WTOYNNBCKUYIKC-JMSVASOKSA-N
CH$LINK: COMPTOX DTXSID8047050

AC$INSTRUMENT: HITACHI M-80B
AC$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$SPLASH: splash10-0006-8900000000-d37f29b95780c19e7388
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  15 2.04 20
  27 25.22 252
  28 7.41 74
  29 25.99 260
  39 58.77 588
  40 14.23 142
  41 99.99 999
  42 11.39 114
  43 17.31 173
  50 2.35 24
  51 17.16 172
  52 12.62 126
  53 42.7 427
  54 6.75 68
  55 40.06 401
  56 2.17 22
  57 2.24 22
  60 2.16 22
  63 5.38 54
  64 2.92 29
  65 27.59 276
  66 11.8 118
  67 36.84 368
  68 12.01 120
  69 28.42 284
  71 2.68 27
  73 2.16 22
  74 3.27 33
  77 53.11 531
  78 15.28 153
  79 74.73 747
  80 45.13 451
  81 24.45 245
  82 11.6 116
  83 5.76 58
  89 2.38 24
  91 79.17 792
  92 14.25 143
  93 55.49 555
  94 12.14 121
  95 29.28 293
  96 6.32 63
  97 5.27 53
  103 8.04 80
  104 5.49 55
  105 48.89 489
  106 17.63 176
  107 42.28 423
  108 64.27 643
  109 17.75 178
  110 4.3 43
  115 10.04 100
  116 4.5 45
  117 10.71 107
  118 4.79 48
  119 37.31 373
  120 31.39 314
  121 76.11 761
  122 14.5 145
  123 7.39 74
  128 5.22 52
  129 4.03 40
  131 7.98 80
  132 6.75 68
  133 57.18 572
  134 27.8 278
  135 27.27 273
  136 16.78 168
  137 10.32 103
  143 3.99 40
  145 7.68 77
  146 51 510
  147 79.91 799
  148 31.07 311
  149 16.92 169
  150 11.32 113
  157 13.17 132
  158 2.92 29
  159 4.61 46
  160 4.42 44
  161 54.01 540
  162 28.43 284
  163 5.99 60
  171 3.04 30
  172 16.66 167
  173 2.92 29
  174 2.37 24
  175 47.88 479
  176 36.99 370
  177 6.82 68
  185 9.73 97
  189 10.1 101
  190 43.34 433
  191 6.75 68
  200 30.86 309
  201 6.09 61
  203 37.68 377
  204 6.01 60
  218 26.16 262
  219 5.51 55
//