MassBank Record: KO002747



 (2R,3S)-2,3-Dimethylmalate; LC-ESI-QQ; MS2; CE:20 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002747
RECORD_TITLE: (2R,3S)-2,3-Dimethylmalate; LC-ESI-QQ; MS2; CE:20 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
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 163 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0w29-5900000000-e35a1f4814ad1364ff04 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 43.000 44554.5 24 45.100 49505.0 27 56.800 64356.5 35 60.900 539604.5 297 68.100 24752.5 14 71.100 851486.0 468 72.800 14851.5 8 81.200 24752.5 14 82.300 24752.5 14 84.000 74257.5 41 84.800 133663.5 73 86.000 34653.5 19 99.100 99010.0 54 99.300 24752.5 14 101.800 113861.5 63 102.900 1816833.5 999 110.300 118812.0 65 113.200 673268.0 370 114.400 123762.5 68 117.300 69307.0 38 120.400 14851.5 8 128.200 64356.5 35 131.100 79208.0 44 131.900 49505.0 27 146.400 64356.5 35 163.300 277228.0 152 //