ACCESSION: MSBNK-Fiocruz-FIO00279
RECORD_TITLE: Quercetin; LC-ESI-QTOF; MS2; [M-H]-; CE: 30eV
DATE: 2016.01.19 (Created 2013.04.08)
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_neg_30eV_000027.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 NEGATIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 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$FOCUSED_ION: BASE_PEAK 151.003500
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0911000000-26d2681925e713dea7c4
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  107.014400 508.000000 88
  121.029300 1343.000000 232
  139.040300 126.000000 22
  149.024000 456.000000 79
  151.003500 5786.000000 999
  152.007200 599.000000 103
  163.039800 187.000000 32
  164.011300 218.000000 38
  169.014300 710.000000 123
  178.998600 1950.000000 337
  180.001400 193.000000 33
  187.039500 126.000000 22
  193.013300 160.000000 28
  201.055100 123.000000 21
  205.050200 152.000000 26
  229.050900 318.000000 55
  245.045800 434.000000 75
  257.044900 142.000000 25
  273.040700 746.000000 129
  274.044000 102.000000 18
  299.020500 144.000000 25
  301.035500 1378.000000 238
  302.039000 220.000000 38
//