MassBank Record: KO002746



 (2R,3S)-2,3-Dimethylmalate; LC-ESI-QQ; MS2; CE:10 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002746
RECORD_TITLE: (2R,3S)-2,3-Dimethylmalate; LC-ESI-QQ; MS2; CE:10 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$NAME: (2R,3S)-2,3-Dimethylmalate CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 163 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0il0-0900000000-30f570da15ac036cd8a1 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 60.100 19802.0 5 60.900 34653.5 9 70.900 79208.0 21 72.800 34653.5 9 77.700 24752.5 7 80.800 34653.5 9 83.100 19802.0 5 85.200 19802.0 5 89.100 143564.5 39 89.400 29703.0 8 99.100 113861.5 31 99.800 29703.0 8 100.700 89109.0 24 102.900 2960399.0 802 104.400 24752.5 7 107.100 207921.0 56 110.300 19802.0 5 113.200 292079.5 79 114.200 59406.0 16 121.500 14851.5 4 126.900 64356.5 17 131.000 3608914.5 978 144.800 108911.0 30 146.000 1767328.5 479 148.800 19802.0 5 163.200 3688122.5 999 //