MassBank Record: KO000187



 Acetylenedicarboxylic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000187
RECORD_TITLE: Acetylenedicarboxylic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2012.10.22)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A128

CH$NAME: Acetylendicarboxylate CH$NAME: Acetylenedicarboxylate CH$NAME: 2-Butynedioic acid CH$NAME: Acetylenedicarboxylic acid CH$NAME: Acetylendicarboxylic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C4H2O4 CH$EXACT_MASS: 113.99531 CH$SMILES: OC(=O)C#CC(O)=O CH$IUPAC: InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8) CH$LINK: CAS 142-45-0 CH$LINK: CHEBI 30781 CH$LINK: KEGG C03248 CH$LINK: NIKKAJI J2.544E CH$LINK: PUBCHEM SID:6117
AC$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$FOCUSED_ION: PRECURSOR_M/Z 113 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0aor-9000000000-7e30da673cc6966aea06 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 40.700 49505.0 135 45.000 44554.5 122 59.000 366337.0 999 68.900 297030.0 810 98.700 19802.0 54 113.300 69307.0 189 //