MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006227

METHYL HEXANOATE; CI-B; MS

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ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006227
RECORD_TITLE: METHYL HEXANOATE; CI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HASHIMOTO K, KYOTO COLLEGE OF PHARMACY
LICENSE: CC BY-NC-SA

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CH$NAME: METHYL HEXANOATE
CH$NAME: CAPRYLIC ACID METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₁₄O₂
CH$EXACT_MASS: 130.09938
CH$SMILES: CCCCCC(=O)OC
CH$IUPAC: InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3
CH$LINK: INCHIKEY NUKZAGXMHTUAFE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0047616

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AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 100 eV
AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE

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PK$SPLASH: splash10-001i-3900000000-0c44c168a189853c4cf6
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  74 20.02 200
  75 1.3 13
  87 5.9 59
  97 3.68 37
  99 9.99 100
  101 1.47 15
  129 1.95 20
  131 99.99 999
  132 7.47 75
//