MassBank Record: KO001893



 Tiglic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001893
RECORD_TITLE: Tiglic acid; LC-ESI-QQ; MS2; CE:30 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 T016

CH$NAME: Tiglate CH$NAME: Tiglic acid CH$NAME: (E)-2,3-Dimethylacrylic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C5H8O2 CH$EXACT_MASS: 100.05243 CH$SMILES: CC=C(C)C(O)=O CH$IUPAC: InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+ CH$LINK: CAS 80-59-1 CH$LINK: KEGG C08279 CH$LINK: NIKKAJI J4.252H CH$LINK: PUBCHEM SID:10477
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 99 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-9000000000-4c3d75c63fc1a2aad554 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 59.400 34653.5 999 //