MassBank Record: BS001167



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

ACCESSION: BS001167
RECORD_TITLE: 7-Glu Chrysoeriol (NMR); LC-ESI-QTOF; MS
DATE: 2017.12.01 (2015.04.27)
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$NAME: 7-Glu Chrysoeriol (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C22H22O11 CH$EXACT_MASS: 462.1162 CH$SMILES: C1(=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C(=C3)OC)O)O)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO CH$IUPAC: InChI=1S/C22H22O11/c1-30-15-4-9(2-3-11(15)24)14-7-13(26)18-12(25)5-10(6-16(18)32-14)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1 CH$LINK: INCHIKEY GAMYVSCDDLXAQW-MIUGBVLSSA-N CH$LINK: COMPTOX DTXSID20941966
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 0.015 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1500 AC$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$CHROMATOGRAPHY: RETENTION_TIME 424.8 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-03di-0000950000-6f533dc2ec86497df404 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 269.0449 25 25 405.1168 14 14 461.1091 999 999 462.1125 239 239 463.1146 50 50 464.1075 1 1 489.0683 27 27 490.0687 2 2 503.0828 17 17 503.2494 228 228 504.0910 19 19 504.2531 49 49 505.1003 100 100 507.0811 13 13 507.1023 8 8 549.2560 202 202 550.2590 59 59 591.0645 26 26 591.1727 25 25 606.0296 26 26 607.0220 5 5 797.1570 22 22 798.1651 5 5 967.2130 44 44 968.2193 23 23 969.2222 2 2 973.1838 13 13 974.1874 4 4 //

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