MassBank Record: TY000240



 Isofraxidin; LC-ESI-ITTOF; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TY000240
RECORD_TITLE: Isofraxidin; LC-ESI-ITTOF; MS; [M+H]+
DATE: 2016.01.19 (Created 2010.10.22, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Isofraxidin CH$NAME: 7-Hydroxy-6,8-dimethoxy-2H-1-benzopyran-2-one CH$NAME: 7-Hydroxy-6,8-dimethoxy-coumarin CH$NAME: 6,8-Dimethoxy-umbelliferone CH$NAME: 6,8-Dimethoxy-7-hydroxycoumarin CH$NAME: Phytodolor CH$COMPOUND_CLASS: Natural Product; Coumarin CH$FORMULA: C11H10O5 CH$EXACT_MASS: 222.05282 CH$SMILES: COc(c1)c(O)c(OC)c(O2)c(C=CC(=O)2)1 CH$IUPAC: InChI=1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)11(15-2)9(7)13/h3-5,13H,1-2H3 CH$LINK: CAS 486-21-5
AC$INSTRUMENT: LCMS-IT-TOF AC$INSTRUMENT_TYPE: LC-ESI-ITTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE +4.50 kV AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 200-2000) AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis T3 (2.1 x 150 mm, 5 um) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C AC$CHROMATOGRAPHY: FLOW_GRADIENT 10 % B to 100 % B/40 min AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 11.835000 min AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: BASE_PEAK 223.062100
PK$SPLASH: splash10-00di-0090000000-e4fe33164f6a993a66a6 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 207.028300 165595.000000 12 208.038900 665460.000000 47 209.038000 92769.000000 7 223.062100 14112803.000000 999 223.191200 219278.000000 16 223.363600 318983.000000 23 223.507200 188130.000000 13 223.694000 98953.000000 7 224.067800 2095366.000000 148 224.514000 70309.000000 5 225.061500 254433.000000 18 245.049600 534131.000000 38 261.021500 129182.000000 9 384.433200 73564.000000 5 441.075900 335102.000000 24 443.096400 480447.000000 34 444.088100 146421.000000 10 463.079700 70309.000000 5 465.087700 571802.000000 40 467.100100 92769.000000 7 481.055700 164336.000000 12 907.154600 153313.000000 11 //