ACCESSION: MSBNK-IPB_Halle-PB004083
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: 3283
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$INSTRUMENT: TSQ QUANTUM AM
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0459000000-0d9988aa4ad6d4f3877f
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  69.000 34.957 2
  81.000 12.262 0
  93.000 58.637 4
  95.000 19.505 0
  99.000 17.092 0
  101.000 22.250 1
  107.000 20.448 1
  109.000 93.856 8
  111.000 248.246 23
  117.000 23.572 1
  121.000 217.983 20
  123.000 36.919 2
  127.000 43.215 3
  131.000 41.694 3
  133.000 15.235 0
  135.000 39.770 2
  137.000 778.675 76
  145.000 57.962 4
  149.000 170.769 16
  151.000 11.158 0
  153.000 981.828 97
  155.000 63.085 5
  157.000 25.790 1
  159.000 26.069 1
  161.000 113.662 10
  163.000 195.063 18
  165.000 1140.045 113
  166.000 159.210 14
  167.000 21.850 1
  173.000 142.856 13
  177.000 66.803 5
  179.000 45.917 3
  183.000 184.050 17
  185.000 15.300 0
  187.000 150.298 14
  189.000 27.662 1
  191.000 108.821 9
  193.000 39.561 2
  194.000 13.867 0
  195.000 112.080 10
  201.000 669.165 65
  205.000 77.124 6
  207.000 16.422 0
  211.000 54.365 4
  213.000 102.757 9
  215.000 67.732 5
  217.000 22.883 1
  218.000 17.176 0
  219.000 167.181 15
  221.000 45.432 3
  223.000 13.686 0
  228.000 46.817 3
  229.000 2143.804 213
  231.000 17.844 0
  232.000 14.272 0
  233.000 17.201 0
  235.000 18.599 0
  239.000 51.120 4
  241.000 14.594 0
  243.000 15.988 0
  245.000 16.189 0
  247.000 307.287 29
  257.000 1264.308 125
  258.000 14.576 0
  274.000 318.636 30
  275.000 89.598 7
  285.000 641.716 63
  303.000 10000.000 999
//