MassBank Record: BS003965



 Oroxylin A; 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: BS003965
RECORD_TITLE: Oroxylin A; LC-ESI-QTOF; MS2; CE:50 eV; [M-H]-
DATE: 2017.12.01 (2014.08.28)
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$NAME: Oroxylin A CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C16H12O5 CH$EXACT_MASS: 284.0685 CH$SMILES: C(OC1=C(C2=C(C(=C1O[H])[H])OC(=C(C2=O)[H])C3=C(C(=C(C(=C3[H])[H])[H])[H])[H])O[H])([H])([H])[H] CH$IUPAC: InChI=1S/C16H12O5/c1-20-16-11(18)8-13-14(15(16)19)10(17)7-12(21-13)9-5-3-2-4-6-9/h2-8,18-19H,1H3 CH$LINK: INCHIKEY LKOJGSWUMISDOF-UHFFFAOYSA-N CH$LINK: CAS 480-11-5 CH$LINK: COMPTOX DTXSID70197375
AC$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$MASS_SPECTROMETRY: PEAK_WIDTH 0.021 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8482-1505.11 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 807.6 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 283.1 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-01p9-0920000000-7aaa9640d85177e2e6b5 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 110.0002 999 999 111.0035 46 46 115.0541 142 142 117.0341 21 21 119.0137 34 34 120.9940 29 29 127.0544 55 55 135.0082 101 101 136.9870 385 385 137.9932 129 129 139.0541 594 594 140.0576 67 67 141.0368 52 52 143.0493 121 121 145.0417 24 24 155.0477 42 42 163.0019 155 155 165.9893 258 258 167.0492 244 244 168.0534 25 25 171.0441 81 81 183.0441 124 124 184.0505 43 43 195.0434 178 178 211.0393 255 255 212.0423 32 32 223.0385 108 108 224.0400 21 21 239.0329 490 490 240.0386 58 58 267.0280 106 106 268.0332 49 49 //

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