MassBank Record: KO002750

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(2R,3S)-2,3-Dimethylmalate; LC-ESI-QQ; MS2; CE:50 V; [M+H]+

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

ACCESSION: KO002750
RECORD_TITLE: (2R,3S)-2,3-Dimethylmalate; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-01vo-9000000000-c6b6693c489c8fc4046c
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  42.800 39604.0 533
  43.200 74257.5 999
  61.100 69307.0 932
  70.800 69307.0 932
  76.600 19802.0 266
  89.700 14851.5 200
//