MassBank Record: BS003558



 Isosakuranetin; 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: BS003558
RECORD_TITLE: Isosakuranetin; LC-ESI-QTOF; MS2; CE:40 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 40 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016 AC$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: splash10-0a4r-0910000000-96aedfe6b6e0bdb90d27 PK$NUM_PEAK: 47 PK$PEAK: m/z int. rel.int. 107.0141 128 128 108.0220 964 964 109.0253 67 67 117.0355 64 64 119.0503 102 102 121.0305 24 24 122.0010 22 22 123.0094 186 186 124.0170 82 82 130.0425 37 37 132.0230 22 22 132.0601 36 36 136.0172 999 999 137.0219 62 62 143.0498 22 22 145.0308 72 72 151.0042 461 461 152.0081 37 37 156.0583 56 56 157.0556 25 25 158.0370 38 38 159.0461 171 171 160.0520 60 60 164.0124 622 622 165.0150 41 41 175.0776 101 101 177.0197 67 67 183.0457 51 51 184.0537 33 33 185.0268 25 25 185.0578 22 22 186.0331 161 161 187.0403 45 45 188.0448 22 22 196.0019 181 181 198.0690 49 49 199.0401 53 53 200.0485 109 109 201.0566 49 49 215.0733 45 45 217.0896 23 23 225.0565 40 40 226.0637 29 29 227.0350 148 148 228.0434 85 85 243.0650 72 72 269.0447 22 22 //

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