ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005305
RECORD_TITLE: HEXANOIC ACID BUTYL 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$NAME: HEXANOIC ACID BUTYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₂₀O₂
CH$EXACT_MASS: 172.14633
CH$SMILES: CCCCCC(=O)OCCCC
CH$IUPAC: InChI=1S/C10H20O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3-9H2,1-2H3
CH$LINK: INCHIKEY RPRPDTXKGSIXMD-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8060824

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$SPLASH: splash10-0aov-9100000000-0be1efe36e16fde2adf0
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  15 1.3 13
  26 1.11 11
  27 19.01 190
  28 6.74 67
  29 36.77 368
  30 1.01 10
  31 2.21 22
  39 9.45 95
  40 1.91 19
  41 39.84 398
  42 7.95 80
  43 50.86 509
  44 1.61 16
  45 2.61 26
  53 1.81 18
  55 15.49 155
  56 99.99 999
  57 27.87 279
  58 1.01 10
  60 21.16 212
  61 9.06 91
  69 4.22 42
  70 2.51 25
  71 22.89 229
  72 1.2 12
  73 15.49 155
  74 2.21 22
  75 1.81 18
  84 1.01 10
  86 1.2 12
  87 8.45 85
  89 4.03 40
  97 1.2 12
  98 1.1 11
  99 70.21 702
  100 4.83 48
  101 3.21 32
  116 11.77 118
  117 72.29 723
  118 4.93 49
  129 2.72 27
  172 0.6 6
//