ACCESSION: MSBNK-Keio_Univ-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$NAME: (2R,3S)-2,3-Dimethylmalate
CH$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 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
//