ACCESSION: MSBNK-IPB_Halle-PB004103
RECORD_TITLE: Quercetin; LC-ESI-QQ; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0910000000-ddd05c50a7b3c03051a4
PK$NUM_PEAK: 115
PK$PEAK: m/z int. rel.int.
  63.000 194.424 18
  65.000 654.870 64
  83.000 623.223 61
  93.000 303.361 29
  95.000 21.198 1
  96.000 19.623 0
  107.000 2738.974 272
  108.000 92.800 8
  109.000 316.772 30
  111.000 32.323 2
  115.000 24.241 1
  117.000 13.200 0
  119.000 12.358 0
  120.000 52.654 4
  121.000 2973.354 296
  123.000 85.096 7
  124.000 115.642 10
  125.000 172.081 16
  129.000 23.045 1
  130.000 29.560 1
  131.000 37.240 2
  132.000 19.976 0
  133.000 54.852 4
  134.000 15.959 0
  135.000 91.858 8
  136.000 51.289 4
  137.000 26.447 1
  139.000 12.033 0
  142.000 22.920 1
  143.000 54.241 4
  144.000 25.118 1
  145.000 84.017 7
  146.000 30.334 2
  147.000 122.055 11
  148.000 61.661 5
  149.000 508.463 49
  151.000 10000.000 999
  152.000 73.556 6
  155.000 25.797 1
  157.000 36.582 2
  158.000 86.933 7
  159.000 313.879 30
  161.000 357.727 34
  162.000 44.904 3
  163.000 730.517 72
  164.000 386.718 37
  165.000 92.587 8
  167.000 60.579 5
  168.000 28.625 1
  169.000 40.598 3
  170.000 40.804 3
  171.000 61.160 5
  172.000 14.994 0
  173.000 112.930 10
  174.000 10.565 0
  175.000 238.522 22
  177.000 119.115 10
  179.000 1417.761 140
  182.000 26.927 1
  183.000 130.907 12
  184.000 30.119 2
  185.000 106.042 9
  186.000 28.429 1
  187.000 356.066 34
  189.000 149.542 13
  190.000 32.884 2
  191.000 24.076 1
  192.000 52.957 4
  193.000 249.459 23
  195.000 17.902 0
  196.000 10.974 0
  197.000 24.050 1
  198.000 10.015 0
  199.000 90.206 8
  200.000 28.193 1
  201.000 309.578 29
  203.000 139.847 12
  204.000 10.203 0
  205.000 124.661 11
  209.000 12.199 0
  210.000 18.561 0
  211.000 305.246 29
  212.000 44.715 3
  213.000 107.248 9
  214.000 68.295 5
  215.000 56.744 4
  216.000 44.010 3
  217.000 108.387 9
  224.000 10.523 0
  225.000 121.608 11
  227.000 204.447 19
  228.000 58.437 4
  229.000 287.418 27
  230.000 89.193 7
  231.000 34.813 2
  232.000 18.144 0
  233.000 47.251 3
  239.000 39.731 2
  240.000 69.481 5
  241.000 23.953 1
  243.000 476.041 46
  244.000 59.377 4
  245.000 652.749 64
  254.000 33.014 2
  255.000 97.046 8
  256.000 59.549 4
  257.000 44.041 3
  271.000 47.438 3
  272.000 55.540 4
  273.000 237.905 22
  283.000 19.324 0
  284.000 104.718 9
  299.000 84.985 7
  300.000 36.795 2
  301.000 176.475 16
//