ACCESSION: JP010908
RECORD_TITLE: HEPTYL 2-METHYLBUTYRATE; 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$NAME: HEPTYL 2-METHYLBUTYRATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₂₄O₂
CH$EXACT_MASS: 200.17763
CH$SMILES: CCCCCCCOC(=O)C(C)CC
CH$IUPAC: InChI=1S/C12H24O2/c1-4-6-7-8-9-10-14-12(13)11(3)5-2/h11H,4-10H2,1-3H3
CH$LINK: INCHIKEY CSFWIAGTSVOEOD-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$SPLASH: splash10-0a4i-9100000000-c1f8ec216d0214ccdb0b
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  27 12.1 121
  29 30.1 301
  39 8.1 81
  41 40.6 406
  42 11 110
  43 21.9 219
  53 1.4 14
  54 2 20
  55 18.9 189
  56 33.8 338
  57 99.99 999
  58 4.8 48
  68 2.6 26
  69 13.4 134
  70 22.6 226
  71 1.7 17
  74 13.4 134
  75 2.2 22
  83 2.3 23
  85 31.4 314
  86 1.5 15
  87 4.2 42
  97 1.2 12
  98 21.6 216
  99 1.5 15
  102 2.4 24
  103 65.5 655
  104 4.1 41
  143 1.5 15
  172 1.3 13
//