ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005330
RECORD_TITLE: ISOPULEGOL(EQUATORIAL); EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: ISOPULEGOL(EQUATORIAL)
CH$NAME: (1R-(1ALPHA,2BETA,5ALPHA))-5-METHYL-2-(1-METHYLETHENYL)CYCLOHEXANOL(EQUATORIAL)
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₈O
CH$EXACT_MASS: 154.13577
CH$SMILES: CC(=C)C([H])(C1)C([H])(O)CC([H])(C)C1
CH$IUPAC: InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1
CH$LINK: INCHIKEY ZYTMANIQRDEHIO-KXUCPTDWSA-N
CH$LINK: COMPTOX DTXSID90110001

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$SPLASH: splash10-066u-9100000000-b05fac870c7dbc59229b
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  27 37.4 374
  28 3.03 30
  29 43.62 436
  31 13.9 139
  39 47.76 478
  40 13.05 131
  41 99.99 999
  42 11.75 118
  43 44.5 445
  44 10.87 109
  45 3.56 36
  51 8.66 87
  53 30.8 308
  54 10.51 105
  55 53.17 532
  56 46.61 466
  57 17.5 175
  59 4.72 47
  65 6.61 66
  66 3.69 37
  67 42.99 430
  68 55.96 560
  69 61.93 619
  70 17.1 171
  71 55.17 552
  72 9.15 92
  77 7.98 80
  79 16.8 168
  80 12.7 127
  81 42.13 421
  82 14.88 149
  83 29.35 294
  84 41.37 414
  85 12.04 120
  91 4.82 48
  92 8.15 82
  93 34.01 340
  94 15.75 158
  95 38.55 386
  96 8.34 83
  97 21.7 217
  98 13.9 139
  105 3.42 34
  107 14.75 148
  108 9.64 96
  109 16.69 167
  110 19.4 194
  111 23.27 233
  112 13.52 135
  121 31.85 319
  122 6.78 68
  123 7.4 74
  136 21.57 216
  137 2.97 30
  139 11.9 119
  154 7.98 80
//