ACCESSION: MSBNK-Keio_Univ-KO001818
RECORD_TITLE: D-Glucaric acid; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-000i-9620000000-1bde5d31aa638eab1df1
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  59.200 202970.5 143
  85.200 1420793.5 999
  89.000 94059.5 66
  98.700 24752.5 17
  100.900 19802.0 14
  102.600 64356.5 45
  111.400 103960.5 73
  119.200 44554.5 31
  126.600 168317.0 118
  128.700 108911.0 77
  132.900 143564.5 101
  140.700 39604.0 28
  147.300 69307.0 49
  148.700 39604.0 28
  173.600 44554.5 31
  191.200 450495.5 317
  209.100 504951.0 355
//