ACCESSION: MSBNK-IPB_Halle-PB004101
RECORD_TITLE: Quercetin; LC-ESI-QQ; MS2; CE:20 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$LINK: PUBCHEM CID:5280343
CH$LINK: COMPTOX DTXSID4021218

AC$INSTRUMENT: TSQ 7000
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0915000000-7a3fb3aa5f4be69956d8
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  65.000 16.071 0
  83.000 41.736 3
  93.000 30.916 2
  107.000 501.807 49
  109.000 71.719 6
  121.000 911.125 90
  124.000 14.208 0
  125.000 75.565 6
  141.000 13.768 0
  149.000 129.313 11
  151.000 8360.817 835
  152.000 15.381 0
  159.000 32.867 2
  161.000 21.355 1
  162.000 14.697 0
  163.000 145.831 13
  164.000 87.745 7
  171.000 20.880 1
  173.000 15.169 0
  175.000 55.376 4
  177.000 14.821 0
  179.000 6181.735 617
  183.000 18.468 0
  184.000 12.866 0
  185.000 21.149 1
  186.000 19.129 0
  187.000 96.285 8
  189.000 73.437 6
  190.000 15.459 0
  191.000 15.050 0
  192.000 79.332 6
  193.000 352.890 34
  195.000 11.214 0
  201.000 107.174 9
  203.000 46.867 3
  205.000 69.813 5
  211.000 123.802 11
  213.000 45.723 3
  214.000 30.854 2
  215.000 45.253 3
  217.000 22.883 1
  219.000 23.365 1
  225.000 71.862 6
  227.000 68.105 5
  228.000 38.125 2
  229.000 467.737 45
  230.000 14.845 0
  231.000 63.173 5
  233.000 18.247 0
  239.000 106.482 9
  240.000 28.489 1
  241.000 36.367 2
  243.000 35.942 2
  245.000 248.630 23
  255.000 51.827 4
  256.000 32.552 2
  257.000 313.278 30
  271.000 31.740 2
  272.000 15.719 0
  273.000 1161.434 115
  283.000 14.696 0
  284.000 42.843 3
  299.000 151.125 14
  300.000 23.392 1
  301.000 10000.000 999
//