ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005331
RECORD_TITLE: ISOPULEGOL(AXIAL); 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$NAME: ISOPULEGOL(AXIAL)
CH$NAME: (1R-(1ALPHA,2BETA,5ALPHA))-5-METHYL-2-(1-METHYLETHENYL)CYCLOHEXANOL(AXIAL)
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$SPLASH: splash10-015c-9100000000-48d93dc21b89adaab452
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  27 49.77 498
  29 40.72 407
  31 12.76 128
  39 57.85 579
  40 12.67 127
  41 99.99 999
  42 17.73 177
  43 37.77 378
  44 10.95 110
  45 2.88 29
  51 3.73 37
  52 4.08 41
  53 34.67 347
  54 6.05 61
  55 64.16 642
  56 38.57 386
  58 2.75 28
  59 3.98 40
  63 1.87 19
  65 7.3 73
  66 3.72 37
  67 51.19 512
  68 60.57 606
  69 55.84 558
  70 17.63 176
  71 54.26 543
  72 5.38 54
  77 8.16 82
  79 25.56 256
  80 16.33 163
  81 65.21 652
  82 14.86 149
  83 28.74 287
  84 43.04 430
  85 12.68 127
  86 2.04 20
  91 8.04 80
  92 8.16 82
  93 33.88 339
  94 16.95 170
  95 37.77 378
  96 8.36 84
  97 22.69 227
  98 14.21 142
  99 3.14 31
  105 3.5 35
  107 16.21 162
  108 10.76 108
  109 17.48 175
  110 16.16 162
  111 23.55 236
  112 11.57 116
  113 1.76 18
  121 37.37 374
  122 4.08 41
  123 5.85 59
  136 25.44 254
  137 3.97 40
  139 12.5 125
  140 2.26 23
  154 8.87 89
  155 1.8 18
//