MassBank Record: BS003388



 Quercetin; LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003388
RECORD_TITLE: Quercetin; LC-ESI-QTOF; MS
DATE: 2017.12.01 (2014.08.14)
AUTHORS: , Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA 4.0 International

CH$NAME: Quercetin CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C15H10O7 CH$EXACT_MASS: 302.0427 CH$SMILES: C1(=C(C(=C(C(=C1C2=C(C(=O)C3=C(C(=C(C(=C3O2)[H])O[H])[H])O[H])O[H])[H])O[H])O[H])[H])[H] CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N CH$LINK: CAS 117-39-5
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1500 AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid AC$CHROMATOGRAPHY: RETENTION_TIME 483.6 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0udi-0039008002-9df3edfb34deb15f8474 PK$NUM_PEAK: 71 PK$PEAK: m/z int. rel.int. 116.9285 17 17 178.9985 11 11 299.0211 505 505 300.0252 91 91 301.0373 999 999 302.0405 170 170 303.0418 31 31 317.0314 93 93 318.0346 14 14 369.0250 16 16 399.9559 18 18 400.9596 26 26 418.9722 20 20 430.9932 14 14 440.9489 11 11 445.9615 37 37 446.9684 10 10 452.9773 15 15 481.0403 11 11 556.0021 32 32 601.0651 131 131 602.0694 49 49 603.0815 250 250 604.0843 180 180 605.0864 48 48 617.0546 12 12 619.0745 53 53 620.0822 22 22 621.0292 13 13 623.0482 62 62 624.0521 24 24 625.0631 65 65 626.0657 25 25 639.0469 17 17 641.0599 29 29 642.0523 12 12 647.0474 34 34 648.0454 13 13 653.9902 13 13 655.9924 83 83 656.9927 40 40 657.9975 14 14 659.0012 14 14 663.0401 19 19 666.0195 10 10 671.9865 15 15 685.0079 14 14 687.0321 28 28 709.0212 18 18 723.9817 13 13 724.9838 12 12 901.0911 15 15 903.1074 37 37 904.1117 21 21 905.1219 37 37 906.1228 20 20 927.1039 29 29 928.1108 16 16 943.0666 18 18 956.0245 15 15 957.0294 14 14 958.0315 26 26 959.0318 21 21 965.0518 12 12 980.0185 22 22 981.0213 18 18 1205.1515 22 22 1259.0746 10 10 1260.0762 22 22 1261.0764 14 14 1273.1045 16 16 //