MassBank Record: BS001099



 4'-O-(2'-Z-Coumaroyl 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: BS001099
RECORD_TITLE: 4'-O-(2'-Z-Coumaroyl 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$NAME: 4'-O-(2'-Z-Coumaroyl GluA)(1-2)GluA) Apigenin (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C36H32O19 CH$EXACT_MASS: 768.1538 CH$SMILES: C1(=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O5)O)O)OC(/C=C\C6=CC=C(C=C6)O)=O)O)O)O)O CH$IUPAC: InChI=1S/C36H32O19/c37-16-6-1-14(2-7-16)3-10-23(41)52-31-27(44)25(42)30(34(48)49)54-36(31)55-32-28(45)26(43)29(33(46)47)53-35(32)50-18-8-4-15(5-9-18)21-13-20(40)24-19(39)11-17(38)12-22(24)51-21/h1-13,25-32,35-39,42-45H,(H,46,47)(H,48,49)/b10-3-/t25-,26-,27-,28-,29-,30-,31+,32+,35+,36-/m0/s1 CH$LINK: INCHIKEY NCJNNMWJQIKYLO-WYFUIKBSSA-N
AC$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$MASS_SPECTROMETRY: PEAK_WIDTH 0.0082 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8501-1505.31 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 517.8 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-014i-0021153900-8a46f75e046320ae5a54 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 269.0462 437 437 270.0481 74 74 357.1344 249 249 358.1365 56 56 431.1540 61 61 467.2500 133 133 497.0933 90 90 509.2589 58 58 513.2012 51 51 517.1936 166 166 518.1949 50 50 556.0020 126 126 559.3129 97 97 561.1992 401 401 562.2012 142 142 680.2911 347 347 681.2972 288 288 682.2968 107 107 703.2638 203 203 704.2654 89 89 724.2827 53 53 767.1575 999 999 768.1599 385 385 769.1617 127 127 789.1456 95 95 //

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