ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006360
RECORD_TITLE: (2S,5R)-5-METHYL-2-(1-METHYL-1-(4-METHOXYPHENYL)ETHYL)-CYCLOHEXANONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HISAHIRO HAGIWARA, CHEMICAL RESEARCH INSTITUTE OF NON-AQUEOUSSOLUTIONS TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: (2S,5R)-5-METHYL-2-(1-METHYL-1-(4-METHOXYPHENYL)ETHYL)-CYCLOHEXANONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₂₄O₂
CH$EXACT_MASS: 260.17763
CH$SMILES: COc(c2)ccc(c2)C(C)(C)C([H])(C1)C(=O)CC([H])(C)C1
CH$IUPAC: InChI=1S/C17H24O2/c1-12-5-10-15(16(18)11-12)17(2,3)13-6-8-14(19-4)9-7-13/h6-9,12,15H,5,10-11H2,1-4H3/t12-,15-/m1/s1
CH$LINK: INCHIKEY WQDWOPQKSKJKPZ-IUODEOHRSA-N

AC$INSTRUMENT: JEOL JMS-DX-300
AC$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$SPLASH: splash10-0ukl-4910000000-de3d3a7b0cb00db59d77
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  32 13.67 137
  39 18.86 189
  41 21.75 218
  43 29.74 297
  51 5.19 52
  53 6.48 65
  55 9.57 96
  56 3.26 33
  58 10.72 107
  63 3.12 31
  65 6.38 64
  69 8.53 85
  77 14.59 146
  78 5.72 57
  79 6.41 64
  81 4.19 42
  89 3.36 34
  90 3.92 39
  91 25.07 251
  92 4.56 46
  93 6.14 61
  94 8.67 87
  95 7.16 72
  103 8.14 81
  104 3.02 30
  105 9.74 97
  107 8.96 90
  109 36.47 365
  110 3.05 31
  112 3 30
  115 13.62 136
  117 5.92 59
  118 3.19 32
  119 4.75 48
  121 63.75 638
  122 7.02 70
  128 6.82 68
  129 5.24 52
  131 7.09 71
  133 10.13 101
  134 11.45 115
  135 61.12 611
  136 4.6 46
  137 4.99 50
  139 7.99 80
  145 3.05 31
  147 10.48 105
  148 10.43 104
  150 99.99 999
  151 9.04 90
  153 5.87 59
  154 3.45 35
  157 3.44 34
  158 3 30
  159 5.02 50
  161 11.23 112
  162 3.53 35
  169 4.07 41
  171 5.46 55
  175 3.85 39
  177 8.16 82
  185 10.94 109
  186 3 30
  199 9.43 94
  200 13.18 132
  201 4.24 42
  214 8.84 88
  215 4.14 41
  227 12.06 121
  242 7.11 71
  243 3.43 34
  246 4.43 44
  260 42.8 428
  261 8.06 81
//