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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)

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$LINK: PUBCHEM SID:6117
CH$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 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
//

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