ACCESSION: MSBNK-Keio_Univ-KO001991
RECORD_TITLE: Pentanoic 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 V002

CH$NAME: Pentanoate
CH$NAME: Valeric acid
CH$NAME: Pentanoic acid
CH$NAME: Valerate
CH$NAME: n-Pentanoate
CH$NAME: n-Valeric acid
CH$NAME: Valerianic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅H₁₀O₂
CH$EXACT_MASS: 102.06808
CH$SMILES: CCCCC(O)=O
CH$IUPAC: InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)
CH$LINK: CAS 109-52-4
CH$LINK: CHEBI 17418
CH$LINK: CHEMPDB PEI
CH$LINK: KEGG C00803
CH$LINK: NIKKAJI J1.504K
CH$LINK: PUBCHEM SID:4061
CH$LINK: INCHIKEY NQPDZGIKBAWPEJ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7021655

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$FOCUSED_ION: PRECURSOR_M/Z 101
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0900000000-99bad9fba8cf3bc081e3
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  57.000 148515.0 1
  82.800 79208.0 1
  101.000 243663610.0 999
  119.300 44554.5 1
//