ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004364
RECORD_TITLE: 5-METHYL-1-NONYL-6,8-DIOXABICYCLO(3.2.1)OCTAN-3-ONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HAGIWARA H, CHEM. RES. INST. OF NON-AQUEOUS SOLUTIONS, TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: 5-METHYL-1-NONYL-6,8-DIOXABICYCLO(3.2.1)OCTAN-3-ONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₂₈O₃
CH$EXACT_MASS: 268.20384
CH$SMILES: CCCCCCCCCC(C2)(C1)OC(C)(CC(=O)2)O1
CH$IUPAC: InChI=1S/C16H28O3/c1-3-4-5-6-7-8-9-10-16-12-14(17)11-15(2,19-16)18-13-16/h3-13H2,1-2H3
CH$LINK: INCHIKEY PIMWQQQJSCEAQD-UHFFFAOYSA-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$SPLASH: splash10-0007-9100000000-4475bb06b9833777fde7
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  40 2.12 21
  41 39.72 397
  42 7.22 72
  43 99.99 999
  44 1.75 18
  53 4.96 50
  54 5.89 59
  55 22.33 223
  56 3.78 38
  57 9.43 94
  58 3.75 38
  59 1.48 15
  65 1.49 15
  66 1.47 15
  67 13.34 133
  68 9.02 90
  69 12.3 123
  70 2.53 25
  71 15.15 152
  72 6.59 66
  77 1.33 13
  79 5.07 51
  80 3.28 33
  81 21.24 212
  82 7.3 73
  83 9.24 92
  84 4.07 41
  85 7.77 78
  91 1.2 12
  93 3.14 31
  94 2.55 26
  95 2.13 21
  96 89.65 897
  97 10.53 105
  98 4.31 43
  99 9.84 98
  100 2.57 26
  107 1.97 20
  108 2.38 24
  109 38.88 389
  110 7.78 78
  111 2.99 30
  113 2.26 23
  114 2.62 26
  121 1.2 12
  123 1.35 14
  138 1.36 14
  141 1.21 12
  208 2.05 21
//