ACCESSION: MSBNK-Keio_Univ-KO000864
RECORD_TITLE: Gluconic 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 G031

CH$NAME: Gluconate
CH$NAME: D-gluco-Hexonic acid
CH$NAME: D-Gluconic acid
CH$NAME: D-Gluconate
CH$NAME: Gluconic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₁₂O₇
CH$EXACT_MASS: 196.05830
CH$SMILES: OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O
CH$IUPAC: InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1
CH$LINK: CAS 526-95-4
CH$LINK: CHEBI 4157
CH$LINK: KEGG C00257
CH$LINK: NIKKAJI J3.286G
CH$LINK: PUBCHEM SID:3556
CH$LINK: INCHIKEY RGHNJXZEOKUKBD-SQOUGZDYSA-N
CH$LINK: COMPTOX DTXSID8027169

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$FOCUSED_ION: PRECURSOR_M/Z 195
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-002b-5900000000-cf9b480ac397acfebc71
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  36.700 9901.0 1
  44.600 24752.5 2
  57.300 262376.5 18
  59.100 584159.0 39
  69.200 64356.5 4
  70.900 277228.0 19
  73.300 118812.0 8
  74.900 9688128.5 648
  82.900 59406.0 4
  85.200 1693071.0 113
  87.000 2623765.0 176
  89.200 1445546.0 97
  96.800 123762.5 8
  99.000 5683174.0 380
  100.800 405941.0 27
  111.300 797030.5 53
  112.800 79208.0 5
  114.600 14851.5 1
  117.100 84158.5 6
  119.100 173267.5 12
  129.000 14683183.0 983
  130.500 34653.5 2
  130.900 59406.0 4
  133.200 321782.5 22
  134.800 262376.5 18
  140.600 227723.0 15
  148.900 133663.5 9
  151.300 148515.0 10
  159.300 702971.0 47
  177.400 1009902.0 68
  195.300 14925757.5 999
//