MassBank Record: KO002749

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(2R,3S)-2,3-Dimethylmalate; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

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

ACCESSION: KO002749
RECORD_TITLE: (2R,3S)-2,3-Dimethylmalate; LC-ESI-QQ; MS2; CE:40 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 D083

CH$NAME: Dimethyl malate
CH$NAME: (2R,3S)-2,3-Dimethylmalate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H10O5
CH$EXACT_MASS: 162.05282
CH$SMILES: OC(=O)C(C)C(C)(O)C(O)=O
CH$IUPAC: InChI=1S/C6H10O5/c1-3(4(7)8)6(2,11)5(9)10/h3,11H,1-2H3,(H,7,8)(H,9,10)/t3-,6-/m1/s1
CH$LINK: CHEBI 15582
CH$LINK: KEGG C03652
CH$LINK: PUBCHEM SID:6432
CH$LINK: INCHIKEY WTIIULQJLZEHGZ-AWFVSMACSA-N

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 163
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-08mo-9000000000-2daa40d585bc939380da
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  40.600 14851.5 60
  43.200 207921.0 839
  54.900 29703.0 120
  55.500 39604.0 160
  57.400 69307.0 280
  59.000 29703.0 120
  61.200 247525.0 999
  69.000 19802.0 80
  70.900 217822.0 879
  84.800 69307.0 280
  90.600 39604.0 160
//