MassBank Record: TY000241



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

ACCESSION: TY000241
RECORD_TITLE: Isofraxidin; LC-ESI-ITTOF; MS2; [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$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 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 11.689050 min AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: BASE_PEAK 206.025600 MS$FOCUSED_ION: PRECURSOR_M/Z 221.043800
PK$SPLASH: splash10-0a4i-0290000000-dee616fe5c8468f79082 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 135.018000 3811.000000 4 163.010700 15064.000000 16 190.999900 247318.000000 266 191.398500 6079.000000 7 191.997200 20998.000000 23 192.997200 4876.000000 5 205.006200 7640.000000 8 205.584500 8552.000000 9 205.942900 38564.000000 42 206.025600 927513.000000 999 206.149800 17201.000000 19 206.274000 19474.000000 21 206.467200 12346.000000 13 207.019900 117414.000000 126 208.030400 8687.000000 9 //