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MassBank Record: PR100541

D-(+)-Malic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-

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

ACCESSION: PR100541
RECORD_TITLE: D-(+)-Malic 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$NAME: D-(+)-Malic acid
CH$NAME: D-Hydroxybutanedioic acid
CH$NAME: (R)-(+)-2-Hydroxysuccinic acid
CH$COMPOUND_CLASS: Carboxylic acids
CH$FORMULA: C4H6O5
CH$EXACT_MASS: 134.02152
CH$SMILES: OC(=O)C[C@H](O)C(O)=O
CH$IUPAC: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1
CH$LINK: CAS 636-61-3
CH$LINK: CHEMSPIDER 83793
CH$LINK: KEGG C00497
CH$LINK: KNAPSACK C00001192
CH$LINK: PUBCHEM CID:92824
CH$LINK: INCHIKEY BJEPYKJPYRNKOW-UWTATZPHSA-N
CH$LINK: COMPTOX DTXSID90892496

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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$FOCUSED_ION: PRECURSOR_M/Z 133.01372
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0159-3900000000-b601107a03ca7060bc56
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  71.0146 30.89 348
  72.9935 11.46 129
  89.0249 5.274 59
  115.0028 88.64 999
  133.0137 47.01 530
//

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