MassBank Record: KO001748



 Quinic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001748
RECORD_TITLE: Quinic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]-
DATE: 2016.01.19 (2007.07.07, 2011.05.10)
AUTHORS: Kakazu YInstitute for Advanced Biosciences, Keio Univ., Horai HInstitute for Advanced Biosciences, Keio Univ., 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 CH$LINK: INCHIKEY AAWZDTNXLSGCEK-WYWMIBKRSA-N
AC$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$FOCUSED_ION: PRECURSOR_M/Z 191 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000i-9000000000-844a1e273b03aaf7edaa PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 41.100 123762.5 8 43.300 712872.0 47 45.200 2351487.5 155 53.000 113861.5 8 55.200 415842.0 27 57.100 757426.5 50 57.500 128713.0 8 59.200 3133666.5 207 64.300 34653.5 2 67.100 801981.0 53 69.100 920793.0 61 70.900 990100.0 65 73.100 658416.5 43 79.000 39604.0 3 79.800 39604.0 3 81.000 1415843.0 93 83.200 861387.0 57 84.400 178218.0 12 85.200 15153480.5 999 87.100 2074259.5 137 93.100 6188125.0 408 95.900 49505.0 3 97.000 772278.0 51 98.900 480198.5 32 101.000 118812.0 8 107.900 712872.0 47 108.900 1252476.5 83 111.100 460396.5 30 113.200 64356.5 4 126.700 554456.0 37 129.100 44554.5 3 136.900 89109.0 6 145.200 59406.0 4 171.000 59406.0 4 173.200 39604.0 3 191.200 420792.5 28 //