MassBank Record: KO001894



 Tiglic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001894
RECORD_TITLE: Tiglic acid; LC-ESI-QQ; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 99 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-001i-9000000000-e71258cb16f06217950b PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 81.800 19802.0 999 //