MassBank Record: BS003611



 Gardenin A; LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003611
RECORD_TITLE: Gardenin A; LC-ESI-QTOF; MS
DATE: 2017.12.01 (2013.11.23)
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$NAME: Gardenin A CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C21H22O9 CH$EXACT_MASS: 418.1264 CH$SMILES: C(OC1=C(C(=C(C(=C1OC([H])([H])[H])OC([H])([H])[H])[H])C2=C(C(=O)C3=C(O2)C(=C(C(=C3O[H])OC([H])([H])[H])OC([H])([H])[H])OC([H])([H])[H])[H])[H])([H])([H])[H] CH$IUPAC: InChI=1S/C21H22O9/c1-24-13-7-10(8-14(25-2)17(13)26-3)12-9-11(22)15-16(23)19(27-4)21(29-6)20(28-5)18(15)30-12/h7-9,23H,1-6H3 CH$LINK: INCHIKEY MQBFFYQCZCKSBX-UHFFFAOYSA-N CH$LINK: CAS 21187-73-5 CH$LINK: COMPTOX DTXSID30175417
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8825-1505.24 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 768 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-03di-0009000000-3392b930c7dbdf6b9413 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 112.9857 11 11 116.9283 10 10 221.0820 9 9 235.9251 10 10 242.9427 13 13 248.9588 11 11 289.0687 10 10 304.9133 7 7 313.0716 999 999 314.0749 119 119 315.0773 19 19 349.0490 7 7 381.0592 20 20 627.1506 76 76 628.1547 24 24 //

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