ACCESSION: MSBNK-Keio_Univ-KO001821
RECORD_TITLE: D-Glucaric acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID S025

CH$NAME: Saccharate
CH$NAME: D-Glucarate
CH$NAME: L-Gularic acid
CH$NAME: D-Glucaric acid
CH$NAME: d-Saccharic acid
CH$NAME: D-Glucosaccharic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₁₀O₈
CH$EXACT_MASS: 210.03757
CH$SMILES: OC(=O)C(O)C(O)C(O)C(O)C(O)=O
CH$IUPAC: InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1
CH$LINK: CAS 87-73-0
CH$LINK: CHEBI 30612
CH$LINK: CHEMPDB GKR
CH$LINK: KEGG C00818
CH$LINK: NIKKAJI J9.318A
CH$LINK: PUBCHEM SID:4076
CH$LINK: INCHIKEY DSLZVSRJTYRBFB-LLEIAEIESA-N
CH$LINK: COMPTOX DTXSID60859455

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 209
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0ab9-9000000000-dd03e436136ea5ad38c4
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  43.200 24752.5 86
  45.200 118812.0 413
  54.900 29703.0 103
  56.800 34653.5 121
  59.000 287129.0 999
  71.000 173267.5 603
  72.800 94059.5 327
//