ACCESSION: JP005304
RECORD_TITLE: HEXANOIC ACID ISOPROPYL 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$NAME: HEXANOIC ACID ISOPROPYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₈O₂
CH$EXACT_MASS: 158.13068
CH$SMILES: CCCCCC(=O)OC(C)C
CH$IUPAC: InChI=1S/C9H18O2/c1-4-5-6-7-9(10)11-8(2)3/h8H,4-7H2,1-3H3
CH$LINK: INCHIKEY JSHDAORXSNJOBA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90177674

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$SPLASH: splash10-0006-9100000000-78c00e08ab30763b5e58
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  15 2.13 21
  27 19.16 192
  28 3.46 35
  29 11.62 116
  31 1.24 12
  39 8.95 90
  40 1.86 19
  41 27.76 278
  42 14.73 147
  43 99.99 999
  44 3.37 34
  45 3.28 33
  55 7.28 73
  56 7.72 77
  57 3.9 39
  59 20.68 207
  60 52.09 521
  61 8.78 88
  69 4.26 43
  70 3.37 34
  71 20.05 201
  72 1.06 11
  73 15.35 154
  74 2.39 24
  75 1.06 11
  87 7.45 75
  89 2.21 22
  97 1.51 15
  99 57.19 572
  100 3.72 37
  102 22.72 227
  103 1.42 14
  116 13.75 138
  117 31.28 313
  118 2.04 20
  143 4.35 44
  158 1.24 12
//