ACCESSION: MSBNK-Keio_Univ-KO001362
RECORD_TITLE: Maleic acid; LC-ESI-QQ; MS2; CE:20 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 M026

CH$NAME: Maleate
CH$NAME: cis-Butenedioic acid
CH$NAME: Maleic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₄H₄O₄
CH$EXACT_MASS: 116.01096
CH$SMILES: C(=C\C(=O)O)\C(=O)O
CH$IUPAC: InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-
CH$LINK: CAS 110-16-7
CH$LINK: CHEBI 18300
CH$LINK: CHEMPDB MAE
CH$LINK: KEGG C01384
CH$LINK: NIKKAJI J2.446E
CH$LINK: PUBCHEM CID:444266
CH$LINK: INCHIKEY VZCYOOQTPOCHFL-UPHRSURJSA-N
CH$LINK: COMPTOX DTXSID8021517

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$FOCUSED_ION: PRECURSOR_M/Z 115
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-9100000000-550ee9efb3babd781bca
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  27.000 64356.5 1
  40.700 9901.0 1
  44.900 14851.5 1
  59.000 94059.5 2
  69.700 74257.5 1
  70.900 50049555.0 999
  72.700 14851.5 1
  74.900 24752.5 1
  97.400 163366.5 3
  114.200 44554.5 1
  115.100 7153472.5 143
//