MassBank Record: FIO00422



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

ACCESSION: FIO00422
RECORD_TITLE: Casticin; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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] CB178_Casticin_pos_30eV_CB000067.txt

CH$NAME: Casticin CH$COMPOUND_CLASS: Natural Product; Flavonoid CH$FORMULA: C19H18O8 CH$EXACT_MASS: 374.10017 CH$SMILES: COc(c3)c(O)cc(c3)C(O1)=C(OC)C(=O)c(c(O)2)c(cc(OC)c(OC)2)1 CH$IUPAC: InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3 CH$LINK: CAS 479-91-4 CH$LINK: CHEMSPIDER 4474632 CH$LINK: PUBCHEM 5315263
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$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$FOCUSED_ION: BASE_PEAK 375.107800 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-004i-0009000000-30bcb251b9d26fc58a19 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 299.054800 6846.000000 55 311.054900 9972.000000 80 312.059300 1849.000000 15 314.078200 5942.000000 48 317.065500 20706.000000 166 318.069000 3007.000000 24 325.070500 4147.000000 33 327.049800 5707.000000 46 330.073000 1629.000000 13 331.080500 1282.000000 10 341.065600 3418.000000 27 342.073400 43707.000000 351 343.077700 8506.000000 68 345.060600 15775.000000 127 346.063900 2500.000000 20 359.076300 34352.000000 275 360.083600 38527.000000 309 361.086800 5729.000000 46 375.107800 124568.000000 999 376.111000 20532.000000 165 377.113200 3368.000000 27 //