MassBank Record: KO001747



 Quinic 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: KO001747
RECORD_TITLE: Quinic acid; LC-ESI-QQ; MS2; CE:30 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 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 191 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000l-9500000000-d9a88a77eeda37373daa PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 43.100 183168.5 7 45.000 1569308.5 63 54.900 74257.5 3 57.000 341584.5 14 59.100 2420794.5 98 60.900 39604.0 2 63.700 24752.5 1 66.900 613862.0 25 69.300 534654.0 22 70.700 1138615.0 46 72.700 935644.5 38 80.900 1188120.0 48 83.300 1460397.5 59 85.100 24712896.0 999 87.300 4282182.5 173 93.000 8603969.0 348 96.300 113861.5 5 97.000 1217823.0 49 99.000 1633665.0 66 100.800 292079.5 12 107.700 287129.0 12 109.300 2376240.0 96 111.400 2663369.0 108 113.300 366337.0 15 115.300 84158.5 3 117.000 29703.0 1 124.600 19802.0 1 127.000 4945549.5 200 129.200 316832.0 13 137.200 485149.0 20 143.100 113861.5 5 144.100 59406.0 2 145.200 202970.5 8 152.900 183168.5 7 154.800 267327.0 11 170.800 990100.0 40 173.400 569307.5 23 190.500 59406.0 2 191.300 15415857.0 623 //