MassBank Record: MSBNK-Keio_Univ-KO000187
ACCESSION: MSBNK-Keio_Univ-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
//
system version 2.2.6-SNAPSHOT