MassBank Record: FIO00585



 Quercitrin; LC-ESI-QTOF; MS2; [M-H]-; CE: 30eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00585
RECORD_TITLE: Quercitrin; LC-ESI-QTOF; MS2; [M-H]-; CE: 30eV
DATE: 2016.01.19 (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] CBA03_Quercitrin_neg_30eV.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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$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$FOCUSED_ION: BASE_PEAK 300.027800 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0udi-0009100000-8f8d7d2446ccce2143a7 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 151.004100 384.000000 13 178.998900 427.076930 14 255.029500 325.538450 11 271.024300 472.615390 16 300.027800 29781.230000 999 300.110400 316.923070 11 301.034900 23521.230000 789 302.038100 3748.307600 126 303.041100 623.076900 21 447.093700 6478.153800 217 448.096800 1749.846200 59 449.100300 428.615390 14 //