ACCESSION: MSBNK-Keio_Univ-KO001819
RECORD_TITLE: D-Glucaric acid; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-052r-9000000000-fcfaa9b35c8d204ab0ec
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  45.100 113861.5 157
  57.100 202970.5 281
  59.100 445545.0 616
  60.600 9901.0 14
  70.700 257426.0 356
  72.900 99010.0 137
  75.200 84158.5 116
  85.300 722773.0 999
  86.800 19802.0 27
  89.100 133663.5 185
  92.300 24752.5 34
  110.900 54455.5 75
  112.800 9901.0 14
  119.400 24752.5 34
  132.900 29703.0 41
  136.600 9901.0 14
  209.100 9901.0 14
//