MassBank Record: KO000865



 Gluconic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$LINK: PUBCHEM SID:3556
AC$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 //