MassBank Record: KO001404

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4-Methylpentanoic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]-

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

ACCESSION: KO001404
RECORD_TITLE: 4-Methylpentanoic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID M052

CH$NAME: 4-Methylpentanoate
CH$NAME: Alpha-chloroisocaproic acid
CH$NAME: 4-Methylpentanoic acid
CH$NAME: Valeric acid, 4-methyl-
CH$NAME: 4-methyl-pentanoic acid
CH$NAME: 4-methyl valeric acid
CH$NAME: 4MV
CH$NAME: Pentanoic acid, 4-methyl-
CH$NAME: HRI
CH$NAME: Isocaproic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H12O2
CH$EXACT_MASS: 116.08373
CH$SMILES: CC(C)CCC(O)=O
CH$IUPAC: InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
CH$LINK: COMPTOX DTXSID8060951
CH$LINK: INCHIKEY FGKJLKRYENPLQH-UHFFFAOYSA-N
CH$LINK: PUBCHEM SID:833386

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE: MS2
AC$MASS_SPECTROMETRY: ION_MODE: NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 115
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0900000000-f28fa3474851e17f83b4
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  70.8 470298.0 4.0
  87.1 24752.5 1.0
  97.4 178218.0 1.0
  113.8 34653.5 1.0
  115.1 1.31515E8 999.0
  133.0 39604.0 1.0
//