ACCESSION: MSBNK-Keio_Univ-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
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 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
//