MassBank Record: FIO00168



 Isoquercitrin; LC-ESI-QTOF; MS2; [M-H]-; CE: 40eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00168
RECORD_TITLE: Isoquercitrin; LC-ESI-QTOF; MS2; [M-H]-; CE: 40eV
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] CB053_Isoquercitrin_neg_40eV_000017.txt

CH$NAME: Isoquercitrin CH$COMPOUND_CLASS: Natural Product; Flavonoid CH$FORMULA: C21H20O12 CH$EXACT_MASS: 464.09548 CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2 CH$IUPAC: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1 CH$LINK: CAS 21637-25-2 CH$LINK: CHEBI 28299 CH$LINK: KEGG C05623 CH$LINK: KNAPSACK C00005373 CH$LINK: NIKKAJI J11.252F CH$LINK: PUBCHEM 7940
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 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_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 300.027600 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0udi-0019000000-6c4a0f0151f89b993af7 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 151.003500 441.000000 23 178.998200 364.000000 19 243.030100 281.000000 14 255.029900 1046.000000 54 271.024900 2275.000000 116 272.030900 497.000000 25 273.039900 291.000000 15 283.025000 218.000000 11 300.027600 19509.000000 999 301.033700 6778.000000 347 302.036500 1004.000000 51 //