MassBank Record: KO001746



 Quinic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001746
RECORD_TITLE: Quinic acid; LC-ESI-QQ; MS2; CE:20 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 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 191 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-0900000000-d2ce95c3b5d8693983f3 PK$NUM_PEAK: 43 PK$PEAK: m/z int. rel.int. 44.900 103960.5 1 56.800 19802.0 1 59.000 272277.5 2 60.800 14851.5 1 64.600 19802.0 1 67.100 59406.0 1 68.800 24752.5 1 71.000 331683.5 2 72.800 79208.0 1 81.300 74257.5 1 83.100 99010.0 1 85.200 6856442.5 48 87.100 1643566.0 11 93.300 2227725.0 16 95.300 44554.5 1 96.900 519802.5 4 99.000 282178.5 2 101.200 54455.5 1 109.000 366337.0 3 111.000 1386140.0 10 113.500 103960.5 1 115.000 54455.5 1 116.800 14851.5 1 117.700 29703.0 1 118.800 44554.5 1 126.800 3841588.0 27 127.800 14851.5 1 129.100 202970.5 1 131.200 19802.0 1 137.200 153465.5 1 142.900 183168.5 1 145.000 445545.0 3 145.800 34653.5 1 147.100 69307.0 1 152.900 113861.5 1 155.300 232673.5 2 157.500 19802.0 1 170.800 876238.5 6 172.900 386139.0 3 173.100 1019803.0 7 189.100 74257.5 1 190.000 34653.5 1 191.200 142777370.5 999 //