ACCESSION: JP005307
RECORD_TITLE: HEXANOIC ACID ISOPENTYL ESTER; 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$NAME: HEXANOIC ACID ISOPENTYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₂₂O₂
CH$EXACT_MASS: 186.16198
CH$SMILES: CCCCCC(=O)OCCC(C)C
CH$IUPAC: InChI=1S/C11H22O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h10H,4-9H2,1-3H3
CH$LINK: INCHIKEY XVSZRAWFCDHCBP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7062245

AC$INSTRUMENT: HITACHI RMU-6M
AC$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$SPLASH: splash10-00di-9000000000-2b8fdd0269fd8c5f0f7d
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  27 9.28 93
  28 3.24 32
  29 12.44 124
  39 5.16 52
  41 16.73 167
  42 9.81 98
  43 50.59 506
  44 1.75 18
  45 1.57 16
  53 1.22 12
  55 21.37 214
  56 2.01 20
  57 1.31 13
  60 4.2 42
  61 1.22 12
  69 4.72 47
  70 99.99 999
  71 34.91 349
  72 1.83 18
  73 2.71 27
  87 2.1 21
  99 33.73 337
  100 2.54 25
  115 1.31 13
  116 1.75 18
  117 10.07 101
  130 1.57 16
  143 1.75 18
  184 0.43 4
//