ACCESSION: MSBNK-Keio_Univ-KO000867
RECORD_TITLE: Gluconic 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 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 50 V

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

PK$SPLASH: splash10-0a6r-9000000000-6e40f1cebd8b460016b3
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  43.200 143564.5 82
  44.700 158416.0 90
  46.700 108911.0 62
  55.200 198020.0 113
  57.100 772278.0 439
  59.200 1351486.5 768
  71.100 212871.5 121
  72.900 173267.5 98
  75.200 1757427.5 999
  83.800 64356.5 37
  85.400 49505.0 28
  87.000 29703.0 17
//