MassBank Record: BS003557



 Isosakuranetin; 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: BS003557
RECORD_TITLE: Isosakuranetin; LC-ESI-QTOF; MS2; CE:50 eV; [M-H]-
DATE: 2017.12.01 (2013.11.24)
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$NAME: Isosakuranetin CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C16H14O5 CH$EXACT_MASS: 286.0841 CH$SMILES: C(OC1=C(C(=C(C(=C1[H])[H])C2(C(C(=O)C3=C(C(=C(C(=C3O2)[H])O[H])[H])O[H])([H])[H])[H])[H])[H])([H])([H])[H] CH$IUPAC: InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1 CH$LINK: INCHIKEY HMUJXQRRKBLVOO-AWEZNQCLSA-N CH$LINK: CAS 480-43-3 CH$LINK: COMPTOX DTXSID60963980
AC$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$MASS_SPECTROMETRY: PEAK_WIDTH 0.018 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8825-1505.23 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 838.2 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 285 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0a4i-0900000000-f896370800d2b1338680 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 107.0146 100 100 108.0222 999 999 109.0259 69 69 116.0281 64 64 117.0352 224 224 119.0505 209 209 123.0100 73 73 124.0176 56 56 130.0417 54 54 136.0176 479 479 151.0043 122 122 156.0581 58 58 159.0450 270 270 164.0120 70 70 183.0478 87 87 185.0256 58 58 186.0331 98 98 187.0402 56 56 199.0409 90 90 200.0473 57 57 225.0565 55 55 227.0352 191 191 //

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