ACCESSION: MSBNK-Keio_Univ-KO000865
RECORD_TITLE: Gluconic 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 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 30 V

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

PK$SPLASH: splash10-004i-9000000000-eca61f6a9c0f1d06e84d
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  43.000 59406.0 5
  45.000 128713.0 11
  47.100 99010.0 8
  55.200 79208.0 7
  57.100 1707922.5 143
  59.200 2752478.0 231
  67.100 34653.5 3
  69.100 108911.0 9
  70.900 1118813.0 94
  73.100 455446.0 38
  75.200 11920804.0 999
  77.100 34653.5 3
  83.000 103960.5 9
  85.100 1262377.5 106
  87.100 1039605.0 87
  89.300 653466.0 55
  91.300 19802.0 2
  96.900 64356.5 5
  99.000 1564358.0 131
  100.700 178218.0 15
  110.900 391089.5 33
  118.900 24752.5 2
  129.000 1069308.0 90
  132.800 113861.5 10
  135.100 74257.5 6
  140.900 29703.0 2
  193.500 19802.0 2
  195.500 202970.5 17
//