ACCESSION: MSBNK-Keio_Univ-KO001180
RECORD_TITLE: Isobutyric 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 I012

CH$NAME: Isobutyrate
CH$NAME: Isobutanoate
CH$NAME: 2-Methylpropanoate
CH$NAME: Isobutyric acid
CH$NAME: 2-Methylpropanoic acid
CH$NAME: Dimethylacetic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₄H₈O₂
CH$EXACT_MASS: 88.05243
CH$SMILES: CC(C)C(O)=O
CH$IUPAC: InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)
CH$LINK: CAS 79-31-2
CH$LINK: CHEBI 16135
CH$LINK: CHEMPDB ISB
CH$LINK: KEGG C02632
CH$LINK: NIKKAJI J3.840G
CH$LINK: PUBCHEM SID:5612
CH$LINK: INCHIKEY KQNPFQTWMSNSAP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4021636

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$FOCUSED_ION: PRECURSOR_M/Z 87
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-9000000000-d5f9008f8738e9ee1206
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  43.000 128713.0 3
  68.800 9901.0 1
  87.100 40663407.0 999
//