MassBank Record: BS001089



 4'-O-(2'-Z-Feruloyl GluA(1-2)GluA) Apigenin (NMR); LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS001089
RECORD_TITLE: 4'-O-(2'-Z-Feruloyl GluA(1-2)GluA) Apigenin (NMR); LC-ESI-QTOF; MS
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$NAME: 4'-O-(2'-Z-Feruloyl GluA(1-2)GluA) Apigenin (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C37H34O20 CH$EXACT_MASS: 798.1643 CH$SMILES: C1(=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O5)O)O)OC(/C=C\C6=CC(OC)=C(C=C6)O)=O)O)O)O)O CH$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)52-17-6-4-15(5-7-17)21-13-20(41)25-19(40)11-16(38)12-23(25)53-21/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$LINK: INCHIKEY LNCLTICCQWMCNS-LDTVNHGTSA-N
AC$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: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.014 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8499-1505.31 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 540.6 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0002-0000010910-bc9a1e0c7fb758365d71 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 409.2082 22 22 451.2171 93 93 485.2209 25 25 527.1034 78 78 528.1070 21 21 545.2610 27 27 561.3274 106 106 562.3304 31 31 611.2350 33 33 617.2630 23 23 665.3903 32 32 677.2781 35 35 694.2557 21 21 707.2773 24 24 709.3420 25 25 797.1796 999 999 798.1833 430 430 799.1854 137 137 799.2903 42 42 800.1919 32 32 819.1769 107 107 820.1766 48 48 839.4629 34 34 895.3124 32 32 897.1420 22 22 971.5289 53 53 972.5285 29 29 1005.4531 22 22 1235.6953 45 45 1236.7013 31 31 //

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