MassBank Record: KO001749



 Quinic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001749
RECORD_TITLE: Quinic 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 Q004

CH$NAME: Quinate CH$NAME: L-Quinate CH$NAME: L-Quinic acid CH$NAME: Chinic acid CH$NAME: Kinic acid CH$NAME: Quinic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C7H12O6 CH$EXACT_MASS: 192.06339 CH$SMILES: OC(=O)[C@@](O)(C1)C[C@@H](O)[C@H](O)[C@H](O)1 CH$IUPAC: InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1 CH$LINK: CHEBI 17521 CH$LINK: KEGG C00296 CH$LINK: PUBCHEM SID:3590
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 191 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-052u-9000000000-5c646e8536109d641d46 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 41.200 287129.0 69 43.200 1024753.5 246 45.100 1603962.0 386 53.000 103960.5 25 55.100 509901.5 123 57.400 792080.0 191 58.100 94059.5 23 59.000 1658417.5 399 65.200 153465.5 37 67.400 569307.5 137 68.900 519802.5 125 70.300 143564.5 35 71.000 425743.0 102 73.100 212871.5 51 79.100 24752.5 6 80.900 272277.5 65 81.200 396040.0 95 83.100 178218.0 43 85.300 4153469.5 999 87.100 628713.5 151 93.100 3247528.0 781 96.900 227723.0 55 99.000 39604.0 10 107.800 554456.0 133 109.400 336634.0 81 111.000 34653.5 8 //