MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006229

SORBIC ACID METHYL ESTER; CI-B; MS

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ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006229
RECORD_TITLE: SORBIC ACID METHYL ESTER; 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$NAME: SORBIC ACID METHYL ESTER
CH$NAME: METHYL 2,4-HEXADIENOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₁₀O₂
CH$EXACT_MASS: 126.06808
CH$SMILES: CC=CC=CC(=O)OC
CH$IUPAC: InChI=1S/C7H10O2/c1-3-4-5-6-7(8)9-2/h3-6H,1-2H3/b4-3+,6-5+
CH$LINK: INCHIKEY KWKVAGQCDSHWFK-VNKDHWASSA-N
CH$LINK: COMPTOX DTXSID30862370

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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$SPLASH: splash10-004i-1900000000-eb1a9dd3ee8621c4933a
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  79 1.32 13
  85 2.44 24
  95 16.82 168
  96 1.09 11
  127 99.99 999
  128 7.45 75
//