MassBank Record: BS003758



 7-Hydroxy-3(4-methoxyphenyl) coumarin; LC-ESI-QTOF; MS2; CE:50 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003758
RECORD_TITLE: 7-Hydroxy-3(4-methoxyphenyl) coumarin; LC-ESI-QTOF; MS2; CE:50 eV; [M-H]-
DATE: 2017.12.01 (2014.01.04)
AUTHORS: , Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA 4.0 International

CH$NAME: 7-Hydroxy-3(4-methoxyphenyl) coumarin CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C16H12O4 CH$EXACT_MASS: 268.0736 CH$SMILES: C1=C(C=C2C(=C1)C=C(C(O2)=O)C3=CC=C(OC)C=C3)O CH$IUPAC: InChI=1S/C16H12O4/c1-19-13-6-3-10(4-7-13)14-8-11-2-5-12(17)9-15(11)20-16(14)18/h2-9,17H,1H3 CH$LINK: INCHIKEY VGYCHSOZFBOOKO-UHFFFAOYSA-N CH$LINK: CAS 66267-82-1
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.017 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8806-1505.21 AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid AC$CHROMATOGRAPHY: RETENTION_TIME 808.2 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 267.1 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-00dj-0590000000-e7ea7b4a40a2187f08a8 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 167.0501 203 203 179.0505 39 39 195.0446 681 681 196.0503 177 177 208.0500 37 37 223.0391 999 999 224.0462 571 571 225.0494 72 72 252.0416 77 77 //

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