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MassBank Record: TY000241

Isofraxidin; LC-ESI-ITTOF; MS2; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

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
CH$LINK: INCHIKEY HOEVRHHMDJKUMZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID70197557

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$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT 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
//

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