MassBank Record: MSBNK-Keio_Univ-KO001181
ACCESSION: MSBNK-Keio_Univ-KO001181
RECORD_TITLE: Isobutyric 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 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 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 87
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000i-9000000000-3b1bc720943b7b4b9b7b
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
41.100 14851.5 4
43.100 54455.5 16
87.300 3311884.5 999
//