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MassBank Record: JP005306

HEXANOIC ACID ISOBUTYL ESTER; EI-B; MS

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: JP005306
RECORD_TITLE: HEXANOIC ACID ISOBUTYL 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$NAME: HEXANOIC ACID ISOBUTYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H20O2
CH$EXACT_MASS: 172.14633
CH$SMILES: CCCCCC(=O)OCC(C)C
CH$IUPAC: InChI=1S/C10H20O2/c1-4-5-6-7-10(11)12-8-9(2)3/h9H,4-8H2,1-3H3
CH$LINK: INCHIKEY UXUPPWPIGVTVQI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0059322

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$SPLASH: splash10-0a4m-9100000000-83cdb3222e6258087562
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  15 1.25 13
  27 15.4 154
  28 4.78 48
  29 27.99 280
  31 1.97 20
  39 9.36 94
  40 1.77 18
  41 34.81 348
  42 7.49 75
  43 50 500
  44 1.56 16
  45 1.45 15
  53 1.35 14
  55 9.26 93
  56 93.8 938
  57 47.92 479
  58 2.08 21
  60 19.88 199
  61 4.16 42
  69 2.91 29
  70 2.08 21
  71 26.64 266
  72 1.56 16
  73 9.41 94
  74 1.56 16
  86 1.45 15
  87 5.41 54
  89 1.56 16
  98 1.04 10
  99 99.99 999
  100 6.86 69
  101 1.04 10
  116 10.09 101
  117 34.5 345
  118 2.39 24
  129 2.81 28
  142 2.08 21
  172 0.62 6
//

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