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MassBank Record: JP004291

VALERIC ACID METHYL ESTER; EI-B; MS

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

ACCESSION: JP004291
RECORD_TITLE: VALERIC ACID METHYL ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAJIMA S, GUNMA COLLEGE OF TECHNOLOGY
LICENSE: CC BY-NC-SA

CH$NAME: VALERIC ACID METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H12O2
CH$EXACT_MASS: 116.08373
CH$SMILES: CCCCC(=O)OC
CH$IUPAC: InChI=1S/C6H12O2/c1-3-4-5-6(7)8-2/h3-5H2,1-2H3
CH$LINK: CAS 624-24-8
CH$LINK: INCHIKEY HNBDRPTVWVGKBR-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9060784

AC$INSTRUMENT: HITACHI RMU-7M
AC$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$SPLASH: splash10-05g3-9000000000-6fe0175afcb595d513f3
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  15 11.17 112
  27 12.57 126
  28 3.91 39
  29 26.63 266
  31 3.54 35
  39 6.7 67
  40 1.77 18
  41 25.42 254
  42 5.77 58
  43 39.76 398
  44 4.66 47
  45 2.7 27
  55 13.04 130
  56 6.7 67
  57 36.59 366
  58 1.96 20
  59 21.04 210
  73 1.68 17
  74 99.99 999
  75 4 40
  85 36.31 363
  86 2.61 26
  87 28.86 289
  88 2.79 28
  101 1.96 20
//

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