MassBank Record: FIO00578



 Quercitrin; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00578
RECORD_TITLE: Quercitrin; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
DATE: 2016.01.19 (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] CBA03_Quercitrin_pos_10eV.txt

CH$NAME: Quercitrin CH$COMPOUND_CLASS: Natural Product; Flavonoid CH$FORMULA: C21H20O11 CH$EXACT_MASS: 448.10056 CH$SMILES: Oc(c4)c(O)cc(c4)C(O1)=C(O[C@H](O3)[C@H](O)[C@H](O)[C@@H](O)[C@H](C)3)C(=O)c(c(O)2)c(cc(O)c2)1 CH$IUPAC: InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1 CH$LINK: CAS 522-12-3 CH$LINK: CHEBI 17558 CH$LINK: KEGG C01750 CH$LINK: KNAPSACK C00005374 CH$LINK: NIKKAJI J1.578D CH$LINK: PUBCHEM 4883 CH$LINK: INCHIKEY OXGUCUVFOIWWQJ-HQBVPOQASA-N
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$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 0.1% formic acid in water (A) and methanol (B)
MS$FOCUSED_ION: BASE_PEAK 303.050000 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-0109100000-7b1ae926a761b74415a6 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 129.055300 4110.399900 78 147.065500 3776.399900 71 303.050000 52976.801000 999 304.053400 8364.400400 158 305.055800 1356.800000 26 449.108200 6780.799800 128 450.111300 1621.200000 31 //