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MassBank Record: MSBNK-RIKEN_ReSpect-PT210440

Saccharolactic acid, (2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid, mucic acid, Tetrahydroxyhexanedioic acid, Galactarate, Tetrahydroxyadipic acid, D-Galactaric acid, MTPA, 2,3,4,5-Tetrahydroxyadipic Acid; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_ReSpect-PT210440
RECORD_TITLE: Saccharolactic acid, (2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid, mucic acid, Tetrahydroxyhexanedioic acid, Galactarate, Tetrahydroxyadipic acid, D-Galactaric acid, MTPA, 2,3,4,5-Tetrahydroxyadipic Acid; LC-ESI-QTOF; MS2
DATE: 2008.07.29
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Saccharolactic acid
CH$NAME: (2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
CH$NAME: mucic acid
CH$NAME: Tetrahydroxyhexanedioic acid
CH$NAME: Galactarate
CH$NAME: Tetrahydroxyadipic acid
CH$NAME: D-Galactaric acid
CH$NAME: MTPA
CH$NAME: 2,3,4,5-Tetrahydroxyadipic Acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Monosaccharide
CH$FORMULA: C6H10O8
CH$EXACT_MASS: 210.138
CH$SMILES: C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O
CH$IUPAC: InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)
CH$LINK: CAS 526-99-8
CH$LINK: INCHIKEY DSLZVSRJTYRBFB-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 209.02977

PK$SPLASH: splash10-052r-9240000000-c24ca4338feeca20c7f5
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  71.0149 17.26 267
  72.9944 6.658 103
  85.0297 64.63 999
  133.0113 8.968 139
  191.0189 11.93 184
  197.805 5.929 92
  209.0298 39.7 614
//

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