ACCESSION: MSBNK-RIKEN-PR040053
RECORD_TITLE: Quercetin; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+
DATE: 2016.01.19 (Created 2007.12.14, modified 2011.05.06)
AUTHORS: Matsuda F, 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
CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4021218

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$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$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 303.1
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-0udi-0940000000-08108f5a3b41c8cbfaa4
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  68.9872 852 118
  69.0282 237 33
  81.0260 385 53
  93.0280 323 44
  95.0438 451 62
  105.0294 241 33
  109.0246 1306 181
  111.0042 745 103
  115.0511 261 36
  117.0668 416 57
  121.0261 1201 167
  123.0413 419 58
  127.0524 649 90
  131.0479 431 60
  135.0430 370 51
  137.0221 4160 579
  137.0833 564 78
  145.0277 231 32
  145.0642 738 102
  149.0232 331 46
  153.0177 7173 999
  153.0819 806 112
  155.0487 1524 212
  159.0434 254 35
  161.0596 531 73
  163.0389 698 97
  165.0184 1875 261
  165.0844 231 32
  166.0256 316 44
  173.0598 1456 202
  179.0338 407 56
  183.0444 1484 206
  187.0394 986 137
  201.0551 3096 431
  201.1284 315 43
  211.0400 472 65
  219.0666 245 34
  228.0422 684 95
  229.0500 5778 804
  229.1272 496 69
  239.0343 411 57
  245.0452 282 39
  247.0602 276 38
  257.0448 1865 259
  274.0472 573 79
  285.0401 714 99
  303.0505 1576 219
//