ACCESSION: MSBNK-Keio_Univ-KO000866
RECORD_TITLE: Gluconic acid; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-056r-9000000000-91ccf7c8949c1c9d852a
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  41.100 49505.0 8
  43.000 148515.0 24
  45.200 212871.5 35
  46.900 227723.0 37
  51.100 49505.0 8
  55.400 212871.5 35
  56.900 1301981.5 213
  59.100 2237626.0 367
  67.200 84158.5 14
  68.800 19802.0 3
  70.900 955446.5 156
  73.000 386139.0 63
  75.200 6099016.0 999
  83.300 44554.5 7
  85.100 267327.0 44
  87.300 247525.0 41
  89.200 49505.0 8
  99.200 153465.5 25
  101.400 54455.5 9
  111.000 89109.0 15
//