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MassBank Record: KO000186

Acetylenedicarboxylic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO000186
RECORD_TITLE: Acetylenedicarboxylic acid; LC-ESI-QQ; MS2; CE:10 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$LINK: PUBCHEM SID:6117
CH$LINK: INCHIKEY YTIVTFGABIZHHX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3059715

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$FOCUSED_ION: PRECURSOR_M/Z 113
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03di-4900000000-8758e35f3f7eb019e086
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  58.900 138614.0 37
  68.900 955446.5 252
  83.100 207921.0 55
  85.100 29703.0 8
  99.200 405941.0 107
  113.000 3787132.5 999
//

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