ACCESSION: MSBNK-Keio_Univ-KO001405
RECORD_TITLE: 4-Methylpentanoic acid; LC-ESI-QQ; MS2; CE:20 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: PUBCHEM SID:833386
CH$LINK: INCHIKEY FGKJLKRYENPLQH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8060951

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 20 V

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

PK$SPLASH: splash10-014i-0900000000-4cb9b0933d7d0630adb3
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  58.800 79208.0 7
  68.700 14851.5 1
  70.800 500000.5 46
  97.200 108911.0 10
  115.300 10945555.5 999
//