MassBank Record: BS003762



 7-Hydroxy-3(4-methoxyphenyl) coumarin; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003762
RECORD_TITLE: 7-Hydroxy-3(4-methoxyphenyl) coumarin; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015 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$SPLASH: splash10-00di-0090000000-9fd646d60e48c6cdd3ce PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 167.0491 17 17 168.0569 15 15 180.0587 13 13 195.0449 112 112 196.0520 67 67 196.0762 10 10 197.0570 13 13 208.0531 12 12 223.0396 888 888 224.0467 999 999 225.0504 102 102 226.0541 15 15 252.0421 437 437 253.0447 53 53 //

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