MassBank Record: BS001100



 7-O-(2'-Feruloylglucuronyl)-(1-2)-glucuronyl Apigenin (NMR); 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: BS001100
RECORD_TITLE: 7-O-(2'-Feruloylglucuronyl)-(1-2)-glucuronyl Apigenin (NMR); LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (2014.01.23)
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$NAME: 7-O-(2'-Feruloylglucuronyl)-(1-2)-glucuronyl Apigenin (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C37H34O20 CH$EXACT_MASS: 798.1643 CH$SMILES: O=C1C2=C(OC(=C1)C3=CC=C(C=C3)O)C=C(C=C2O)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)OC(/C=C/C6=CC=C(C(OC)=C6)O)=O)O)O)C(O)=O CH$IUPAC: InChI=1S/C37H34O20/c1-51-22-10-14(2-8-18(22)39)3-9-24(42)54-32-28(45)26(43)31(35(49)50)56-37(32)57-33-29(46)27(44)30(34(47)48)55-36(33)52-17-11-19(40)25-20(41)13-21(53-23(25)12-17)15-4-6-16(38)7-5-15/h2-13,26-33,36-40,43-46H,1H3,(H,47,48)(H,49,50)/b9-3+/t26-,27-,28-,29-,30-,31-,32+,33+,36+,37-/m0/s1 CH$LINK: INCHIKEY TVHAXOXLQDESPI-OJBICJBZSA-N
AC$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 0.0085 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$CHROMATOGRAPHY: RETENTION_TIME 414 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0002-0000000900-bbc4cb39b1232655cdd4 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 269.0452 23 23 527.1038 34 34 528.1052 7 7 556.0020 10 10 597.2392 14 14 767.1455 30 30 768.1487 10 10 781.1268 7 7 796.1454 6 6 797.1565 999 999 798.1600 402 402 799.1625 113 113 800.1651 19 19 819.1381 22 22 820.1403 8 8 //

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