ACCESSION: MSBNK-IPB_Halle-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$LINK: PUBCHEM CID:5280343
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$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
//