ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006608
RECORD_TITLE: THUJONE; 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$NAME: THUJONE
CH$NAME: 4-METHYL-1ALPHA-(1-METHYLETHYL)BICYCLO(3.1.0)HEXAN-3-ONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₆O
CH$EXACT_MASS: 152.12012
CH$SMILES: CC(C)C(C2)(C1)C([H])1C([H])(C)C(=O)2
CH$IUPAC: InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m1/s1
CH$LINK: INCHIKEY USMNOWBWPHYOEA-MRTMQBJTSA-N
CH$LINK: COMPTOX DTXSID3026148

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$SPLASH: splash10-0159-9100000000-9e3f8c13550e0c33d603
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  15 2.43 24
  26 1.65 17
  27 38.21 382
  28 8.5 85
  29 19.88 199
  38 1.72 17
  39 44.86 449
  40 4.97 50
  41 78.2 782
  42 4.99 50
  43 16.25 163
  50 3.03 30
  51 8.6 86
  52 4.47 45
  53 29.19 292
  54 6.97 70
  55 38.29 383
  56 5.7 57
  63 1.75 18
  65 6.7 67
  66 4.33 43
  67 53.61 536
  68 67.4 674
  69 59.14 591
  70 9.2 92
  77 9.65 97
  78 1.87 19
  79 14.45 145
  80 8.01 80
  81 99.99 999
  82 25.19 252
  83 2.9 29
  91 4.31 43
  93 3.94 39
  94 1.53 15
  95 44.78 448
  96 4.15 42
  97 1.36 14
  107 1.3 13
  109 49.15 492
  110 66.75 668
  111 5.2 52
  124 5.81 58
  152 6.47 65
//