MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006228

METHYL OCTANOATE; CI-B; MS

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ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006228
RECORD_TITLE: METHYL OCTANOATE; 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$NAME: METHYL OCTANOATE
CH$NAME: CAPRYLIC ACID METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₈O₂
CH$EXACT_MASS: 158.13068
CH$SMILES: CCCCCCCC(=O)OC
CH$IUPAC: InChI=1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3
CH$LINK: INCHIKEY JGHZJRVDZXSNKQ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2026864

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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$SPLASH: splash10-0a4i-3900000000-078c49d086663e2907c2
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  74 33.65 337
  75 2.86 29
  83 2.06 21
  84 1.07 11
  87 11.29 113
  88 1.09 11
  97 2.38 24
  101 2.02 20
  115 2.38 24
  125 7.73 77
  127 8.46 85
  157 1.49 15
  159 99.99 999
  160 9.94 99
//