MassBank Record: KO002749



 (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) \n

ACCESSION: KO002749
RECORD_TITLE: (2R,3S)-2,3-Dimethylmalate; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (2007.07.07, 2012.10.22)
AUTHORS: Kakazu YInstitute for Advanced Biosciences, Keio Univ., Horai HInstitute for Advanced Biosciences, Keio Univ., 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 //