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MassBank Record: TY000088

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

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

ACCESSION: TY000088
RECORD_TITLE: Isofraxidin; LC-ESI-ITTOF; MS; [M-H]-
DATE: 2016.01.19 (Created 2008.12.13, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Isofraxidin
CH$NAME: 2H-1-Benzopyran-2-one, 7-hydroxy-6,8-dimethoxy-
CH$NAME: Coumarin, 7-hydroxy-6,8-dimethoxy-
CH$NAME: Umbelliferone, 6,8-dimethoxy-
CH$NAME: 6,8-Dimethoxy-7-hydroxycoumarin
CH$NAME: NSC 324637
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: NIKKAJI J292.917A
CH$LINK: PUBCHEM CID:5318565
CH$LINK: INCHIKEY HOEVRHHMDJKUMZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID70197557

AC$INSTRUMENT: Shimadzu LC20A-IT-TOFMS
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 kV
AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan
AC$MASS_SPECTROMETRY: SCANNING_RANGE 100-1500
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$CHROMATOGRAPHY: RETENTION_TIME 700.846 sec
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: ION_TYPE [M-H]-

PK$SPLASH: splash10-00di-0090200000-5a13d2788e852050478f
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  190.9993 2421002 64
  206.0235 5784588 153
  221.0457 37889733 999
  222.0480 4775377 126
  239.0180 2158272 57
  440.0738 8510736 224
  441.0790 6852371 181
//

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