MassBank Record: PB004102



 Quercetin; LC-ESI-QQ; MS2; CE:25 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB004102
RECORD_TITLE: Quercetin; LC-ESI-QQ; MS2; CE:25 eV; [M-H]-
DATE: 2016.01.19 (Created 2009.04.29, modified 2013.06.04)
AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 3301
COMMENT: CONFIDENCE: confident structure

CH$NAME: Quercetin CH$NAME: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one CH$COMPOUND_CLASS: Natural Product; Flavonoids CH$FORMULA: C15H10O7 CH$EXACT_MASS: 302.04265 CH$SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O 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$LINK: PUBCHEM CID:5280343
AC$INSTRUMENT: TSQ 7000 AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0udi-0910000000-350f78e2382f3fecc61a PK$NUM_PEAK: 90 PK$PEAK: m/z int. rel.int. 63.000 28.748 1 65.000 180.097 17 83.000 218.763 20 93.000 118.511 10 95.000 18.744 0 107.000 1611.643 160 108.000 39.480 2 109.000 143.442 13 111.000 21.870 1 117.000 11.546 0 119.000 17.577 0 121.000 1666.957 165 123.000 20.696 1 124.000 10.643 0 125.000 76.527 6 133.000 11.329 0 135.000 12.017 0 136.000 42.893 3 141.000 14.552 0 143.000 20.996 1 145.000 10.097 0 147.000 74.196 6 149.000 327.236 31 151.000 10000.000 999 152.000 54.862 4 153.000 16.144 0 156.000 12.737 0 157.000 33.572 2 159.000 99.471 8 161.000 68.556 5 162.000 24.432 1 163.000 409.408 39 164.000 217.459 20 165.000 27.826 1 167.000 45.827 3 169.000 10.900 0 171.000 24.671 1 173.000 40.643 3 174.000 13.470 0 175.000 157.246 14 176.000 14.442 0 177.000 47.397 3 179.000 3638.876 362 181.000 11.003 0 183.000 68.569 5 185.000 91.077 8 187.000 156.626 14 189.000 144.346 13 190.000 11.044 0 191.000 70.315 6 192.000 93.606 8 193.000 282.019 27 195.000 61.911 5 199.000 23.834 1 201.000 164.928 15 202.000 10.735 0 203.000 60.971 5 205.000 128.318 11 211.000 174.109 16 212.000 28.386 1 213.000 50.081 4 214.000 20.373 1 215.000 60.263 5 217.000 42.363 3 219.000 15.991 0 225.000 54.967 4 227.000 97.803 8 228.000 46.478 3 229.000 430.931 42 230.000 73.651 6 231.000 158.440 14 233.000 23.492 1 239.000 34.030 2 240.000 56.582 4 241.000 13.857 0 243.000 108.099 9 244.000 13.957 0 245.000 552.013 54 255.000 206.730 19 256.000 73.514 6 257.000 124.462 11 270.000 13.208 0 271.000 50.679 4 272.000 32.781 2 273.000 801.717 79 283.000 27.232 1 284.000 72.821 6 298.000 13.850 0 299.000 268.908 25 301.000 1534.730 152 //