ACCESSION: MSBNK-RIKEN-PR100877
RECORD_TITLE: Mucic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Mucic acid
CH$NAME: MTPA
CH$NAME: Galactarate
CH$NAME: D-Galactaric acid
CH$NAME: Tetrahydroxyadipic acid
CH$NAME: Saccharolactic acid
CH$NAME: Tetrahydroxyhexanedioic acid
CH$NAME: 2,3,4,5-Tetrahydroxyadipic Acid
CH$COMPOUND_CLASS: Carboxylic acids
CH$FORMULA: C₆H₁₀O₈
CH$EXACT_MASS: 210.03757
CH$SMILES: OC(=O)C(O)C(O)C(O)C(O)C(O)=O
CH$IUPAC: InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-
CH$LINK: CAS 526-99-8
CH$LINK: CHEMSPIDER 2301286
CH$LINK: KEGG C00879
CH$LINK: PUBCHEM CID:3037582
CH$LINK: INCHIKEY DSLZVSRJTYRBFB-DUHBMQHGSA-N
CH$LINK: COMPTOX DTXSID7048740

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.29
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

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

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
  197.8050 5.929 92
  209.0298 39.7 614
//