MassBank Record: PR040051



 Quercetin; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR040051
RECORD_TITLE: Quercetin; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2016.01.19 (2007.12.14, 2011.05.06)
AUTHORS: Matsuda FPlant Science Center, RIKEN., Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: 3,3',4',5,7-pentahydroxyflavone CH$NAME: Quercetin CH$NAME: Quer CH$NAME: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromen-4-one CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C15H10O7 CH$EXACT_MASS: 302.04265 CH$SMILES: Oc(c3)c(O)cc(c3)C(O1)=C(O)C(=O)c(c(O)2)c(cc(O)c2)1 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: CAS 6151-25-3 CH$LINK: KAPPAVIEW KPC00937 CH$LINK: KEGG C00389 CH$LINK: KNAPSACK C00004631 CH$LINK: PUBCHEM CID:5280343 SID:3679 CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N
AC$INSTRUMENT: UPLC Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$MASS_SPECTROMETRY: DATAFORMAT Continuum AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000) AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 301 MS$FOCUSED_ION: ION_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE MassLynx 4.1
PK$SPLASH: splash10-0pi0-1900000000-272962af7f0845810af5 PK$NUM_PEAK: 74 PK$PEAK: m/z int. rel.int. 63.0565 238 109 65.0388 459 212 65.8457 53 24 83.0529 694 320 83.8655 61 28 93.0713 494 228 93.9228 68 31 95.0122 84 38 96.0350 105 48 106.2407 46 21 107.0446 1867 862 107.9581 379 175 109.0090 381 176 109.8356 61 28 110.8587 48 22 117.1232 45 20 118.9831 56 25 120.0683 107 49 121.0643 1673 773 121.9168 214 98 122.8908 88 40 124.0176 95 43 124.9845 76 35 128.9623 43 19 131.9021 52 24 133.0248 72 33 135.0750 92 42 136.0300 81 37 137.0404 75 34 139.0623 143 66 143.0321 57 26 145.0173 81 37 145.9622 49 22 147.0458 86 39 148.0376 87 40 149.0800 329 152 150.0403 123 56 151.0352 2162 999 151.9060 364 168 152.7914 98 45 153.7569 54 24 155.0483 59 27 157.0801 59 27 158.0831 73 33 159.0621 161 74 159.9737 47 21 161.0693 203 93 161.9962 77 35 163.0228 189 87 164.0166 200 92 164.9389 72 33 167.0715 54 24 171.0791 50 23 173.0276 58 26 175.0747 81 37 177.0737 59 27 178.9990 134 61 183.0540 96 44 184.9905 66 30 187.0271 87 40 193.0483 64 29 199.0578 82 37 201.0829 93 42 203.0691 58 26 211.0376 85 39 213.0655 52 24 227.0285 134 61 229.0430 53 24 230.0183 48 22 243.0412 99 45 245.0582 75 34 255.0025 52 24 256.0732 55 25 271.0311 44 20 //