MassBank Record: BS003569



 Scutellarein-7-glucuronide; LC-ESI-QTOF; MS; CE:10 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003569
RECORD_TITLE: Scutellarein-7-glucuronide; LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (2013.11.21)
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$NAME: Scutellarein-7-glucuronide CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C21H18O12 CH$EXACT_MASS: 462.0798 CH$SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O CH$IUPAC: InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1 CH$LINK: INCHIKEY DJSISFGPUUYILV-ZFORQUDYSA-N CH$LINK: CAS 27740-01-8 CH$LINK: PUBCHEM CID:185617 CH$LINK: COMPTOX DTXSID60921924
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8742-1505.12 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 301.8 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-001i-0090200001-1fed467f6f098908a2b6 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 175.0251 11 11 255.0300 24 24 283.0251 999 999 284.0283 131 131 285.0402 257 257 286.0435 36 36 301.0354 11 11 459.0581 56 56 460.0613 12 12 461.0737 215 215 462.0769 38 38 481.0395 15 15 483.0549 32 32 499.0488 18 18 556.0020 40 40 921.1421 37 37 922.1435 16 16 923.1573 62 62 924.1596 24 24 937.1351 16 16 939.1513 51 51 940.1567 18 18 943.1244 10 10 955.1489 16 16 //

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