ACCESSION: MSBNK-Keio_Univ-KO001193
RECORD_TITLE: Isovaleric 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 I018

CH$NAME: 3-Methylbutanoate
CH$NAME: Isovaleric acid
CH$NAME: 3-Methylbutanoic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅H₁₀O₂
CH$EXACT_MASS: 102.06808
CH$SMILES: CC(C)CC(O)=O
CH$IUPAC: InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)
CH$LINK: CAS 503-74-2
CH$LINK: KEGG C08262
CH$LINK: NIKKAJI J2.605K
CH$LINK: PUBCHEM SID:10461
CH$LINK: INCHIKEY GWYFCOCPABKNJV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5029182

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$SPLASH: splash10-0udi-0900000000-d0f20bc9813dcba79e8b
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  72.700 44554.5 1
  83.000 44554.5 1
  100.900 163198183.0 999
//