ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010869
RECORD_TITLE: PROPYL 3,5,5-TRIMETHYLHEXANOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SODA AROMATIC CO., LTD.
LICENSE: CC BY-NC-SA

CH$NAME: PROPYL 3,5,5-TRIMETHYLHEXANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₂₄O₂
CH$EXACT_MASS: 200.17763
CH$SMILES: CCCOC(=O)CC(C)CC(C)(C)C
CH$IUPAC: InChI=1S/C12H24O2/c1-6-7-14-11(13)8-10(2)9-12(3,4)5/h10H,6-9H2,1-5H3
CH$LINK: INCHIKEY TXDNNEFZLUFLRT-UHFFFAOYSA-N

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$SPLASH: splash10-06r6-9200000000-fe22d1a78cbb44eddd8e
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  15 1.6 16
  27 18.3 183
  29 21.5 215
  31 3.1 31
  39 12.4 124
  41 60 600
  42 14.6 146
  43 41.7 417
  45 2.2 22
  53 2.7 27
  55 21 210
  56 20.4 204
  57 99.99 999
  58 3.7 37
  59 7.3 73
  60 39.4 394
  61 72.5 725
  62 1.5 15
  67 2 20
  69 7.8 78
  71 7 70
  73 1.3 13
  81 1 10
  83 50 500
  84 3.4 34
  87 5 50
  97 5.4 54
  98 1.5 15
  101 11.3 113
  102 52.4 524
  103 16.8 168
  125 7.6 76
  129 1.2 12
  141 28.2 282
  142 2.7 27
  143 14.1 141
  144 8.1 81
  145 3 30
  159 3.7 37
  185 4.5 45
//