ACCESSION: MSBNK-Fiocruz-FIO00275
RECORD_TITLE: Quercetin; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
DATE: 2016.01.19 (Created 2013.03.13)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB109_Quercetin_pos_40eV_CB000041.txt

CH$NAME: Quercetin
CH$COMPOUND_CLASS: Natural Product; Flavonoid
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$LINK: CAS 117-39-5
CH$LINK: CHEBI 16243
CH$LINK: KEGG C00389
CH$LINK: KNAPSACK C00004631
CH$LINK: NIKKAJI J2.907F
CH$LINK: PUBCHEM 3679
CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4021218

AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT
AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 153.018400
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0972000000-4c22f12734e1fc833e7a
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  95.049300 309.000000 15
  109.028500 777.000000 38
  111.007800 971.000000 47
  117.069800 228.000000 11
  121.028500 1486.000000 72
  123.044200 870.000000 42
  127.039400 252.000000 12
  131.049300 377.000000 18
  133.028100 279.000000 14
  135.044400 613.000000 30
  137.023500 9456.000000 461
  138.026900 715.000000 35
  145.064900 955.000000 47
  149.023600 879.000000 43
  151.038900 224.000000 11
  153.018400 20493.000000 999
  154.021600 1331.000000 65
  155.049300 1745.000000 85
  157.064700 273.000000 13
  159.044000 391.000000 19
  161.059700 811.000000 40
  163.038900 1714.000000 84
  165.018100 4706.000000 229
  166.024600 766.000000 37
  173.059700 2418.000000 118
  174.062600 256.000000 12
  177.054400 496.000000 24
  179.033800 926.000000 45
  183.043700 2009.000000 98
  184.049100 302.000000 15
  187.038800 1426.000000 70
  191.033600 549.000000 27
  195.028600 542.000000 26
  200.046300 229.000000 11
  201.054300 7374.000000 359
  202.057800 810.000000 39
  205.048800 689.000000 34
  207.028900 462.000000 23
  211.038500 863.000000 42
  213.053900 251.000000 12
  215.033500 294.000000 14
  217.048800 249.000000 12
  219.064500 863.000000 42
  228.041400 1098.000000 54
  229.049100 14462.000000 705
  230.052600 1664.000000 81
  232.036200 431.000000 21
  233.043200 239.000000 12
  239.033400 900.000000 44
  245.044000 428.000000 21
  246.051200 298.000000 15
  247.059600 1437.000000 70
  248.063300 241.000000 12
  257.044000 6339.000000 309
  258.048300 979.000000 48
  274.046900 1998.000000 97
  275.052600 500.000000 24
  285.039000 2747.000000 134
  286.044200 509.000000 25
  303.049700 13813.000000 673
  304.052800 2257.000000 110
  305.054800 365.000000 18
//