MassBank Record: FIO00423



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

ACCESSION: FIO00423
RECORD_TITLE: Casticin; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_40eV_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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$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$FOCUSED_ION: BASE_PEAK 317.065700 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014j-0029000000-cd7ecf683ac9e2989c0e PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 151.039000 1502.000000 22 183.028400 891.000000 13 217.049500 1643.000000 24 243.064900 787.000000 12 261.075400 777.000000 12 269.044500 983.000000 15 271.060000 6584.000000 98 272.063500 943.000000 14 274.047000 1147.000000 17 283.059900 5217.000000 78 284.066700 2485.000000 37 285.074700 2291.000000 34 289.070400 1775.000000 26 296.067700 948.000000 14 297.075500 2518.000000 37 299.055100 33555.000000 499 300.058800 4555.000000 68 301.065700 947.000000 14 302.042000 2758.000000 41 311.054900 10460.000000 156 312.060000 2486.000000 37 313.070200 3802.000000 57 314.078100 5871.000000 87 315.082100 1012.000000 15 316.057700 850.000000 13 317.065700 67147.000000 999 318.069000 8445.000000 126 319.070900 1257.000000 19 325.070700 4589.000000 68 326.074200 807.000000 12 327.049900 13794.000000 205 328.053900 2195.000000 33 329.064800 2001.000000 30 330.072600 1878.000000 28 331.080800 2329.000000 35 341.065700 5859.000000 87 342.073200 14727.000000 219 343.079000 4572.000000 68 344.052800 2564.000000 38 345.060500 19798.000000 295 346.063800 2882.000000 43 359.076300 36726.000000 546 360.081800 10718.000000 159 361.085000 1614.000000 24 375.107400 5320.000000 79 376.111100 1013.000000 15 //