ACCESSION: MSBNK-Keio_Univ-KO002748
RECORD_TITLE: (2R,3S)-2,3-Dimethylmalate; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0229-9100000000-bc1a9492da80bad04106
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  43.000 173267.5 178
  44.800 79208.0 82
  52.800 19802.0 20
  59.000 19802.0 20
  60.900 514852.0 530
  67.700 84158.5 87
  69.300 34653.5 36
  70.900 970298.0 999
  77.700 19802.0 20
  82.400 69307.0 71
  83.900 133663.5 138
  84.900 297030.0 306
  86.300 9901.0 10
  99.300 64356.5 66
  102.200 44554.5 46
  105.900 9901.0 10
  110.200 44554.5 46
  113.200 183168.5 189
  117.300 64356.5 66
  118.000 24752.5 25
  145.800 19802.0 20
//