ACCESSION: MSBNK-RIKEN-PR100889
RECORD_TITLE: Maleic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Maleic acid
CH$NAME: Maleinic acid
CH$NAME: Malenic acid
CH$NAME: Toxilic acid
CH$NAME: cis-butenedioic acid
CH$NAME: maleate
CH$NAME: 2-Butenedioic acid
CH$NAME: (Z)-1,2-Ethenedicarboxylic Acid
CH$COMPOUND_CLASS: Carboxylic acids
CH$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$LINK: CHEMSPIDER 392248
CH$LINK: KEGG C01384
CH$LINK: KNAPSACK C00007417
CH$LINK: PUBCHEM CID:444266
CH$LINK: INCHIKEY VZCYOOQTPOCHFL-UPHRSURJSA-N
CH$LINK: COMPTOX DTXSID8021517

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 115.00316
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-9400000000-99bc7f4db87479b4122a
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  71.0156 25.5 999
  114.9329 1.41 55
  115.0032 11.76 461
//