MassBank Record: BS001094



 4'-O-(Glucuronyl-(1-3)-2'-E-Feruloyl-O-glucuronyl)-(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: BS001094
RECORD_TITLE: 4'-O-(Glucuronyl-(1-3)-2'-E-Feruloyl-O-glucuronyl)-(1-2)-glucuronyl Apigenin (NMR); LC-ESI-QTOF; MS; CE:10 eV; [M+H]+
DATE: 2017.12.01 (2014.09.03)
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$NAME: 4'-O-(Glucuronyl-(1-3)-2'-E-Feruloyl-O-glucuronyl)-(1-2)-glucuronyl Apigenin (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C43H42O26 CH$EXACT_MASS: 974.1964 CH$SMILES: C1(=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(O)=O)O)O)O)OC(/C=C/C7=CC=C(C(OC)=C7)O)=O)O)O)O)O CH$IUPAC: InChI=1S/C43H42O26/c1-61-22-10-14(2-8-18(22)45)3-9-24(48)64-37-32(65-41-30(53)26(49)27(50)33(66-41)38(55)56)31(54)35(40(59)60)68-43(37)69-36-29(52)28(51)34(39(57)58)67-42(36)62-17-6-4-15(5-7-17)21-13-20(47)25-19(46)11-16(44)12-23(25)63-21/h2-13,26-37,41-46,49-54H,1H3,(H,55,56)(H,57,58)(H,59,60)/b9-3+/t26-,27-,28-,29-,30+,31-,32-,33-,34-,35-,36+,37+,41+,42+,43-/m0/s1 CH$LINK: INCHIKEY DZQSHMPRUIQXPF-LDHFKLKISA-N
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.017 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$CHROMATOGRAPHY: RETENTION_TIME 410.4 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-004i-0000101009-bd3c970fdcc7af7c289a PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 271.0592 48 48 271.0991 13 13 343.1565 11 11 360.1096 10 10 360.1831 108 108 415.1577 72 72 416.1615 14 14 441.1719 83 83 442.1750 20 20 447.0909 69 69 455.1509 46 46 463.1767 17 17 471.1846 12 12 495.1819 28 28 524.2032 12 12 559.1794 30 30 563.1392 11 11 589.1905 110 110 590.1933 37 37 619.2016 74 74 624.2289 16 16 629.1836 42 42 630.1867 15 15 659.1949 44 44 659.2568 17 17 667.2969 32 32 668.3004 18 18 674.1765 12 12 681.2770 38 38 799.1682 26 26 800.1711 14 14 945.1944 124 124 946.1981 57 57 947.2003 19 19 961.2250 75 75 962.2292 19 19 967.1756 12 12 975.2050 999 999 976.2083 487 487 977.2114 167 167 978.2143 42 42 997.1862 78 78 998.1062 11 11 998.1887 23 23 1028.1163 39 39 1029.1217 19 19 //

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