MassBank Record: BS001098



 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: BS001098
RECORD_TITLE: 4'-O-(2'-Z-Coumaroyl GluA)(1-2)GluA) Apigenin (NMR); LC-ESI-QTOF; MS
DATE: 2017.12.01 (2014.12.12)
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$MASS_SPECTROMETRY: PEAK_WIDTH 0.015 AC$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 517.8 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-014i-0020000900-471701997533173bd28f PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 116.9283 8 8 269.0452 345 345 270.0481 56 56 271.0528 1 1 313.0719 9 9 333.0459 40 40 343.1555 10 10 343.2111 6 6 351.0575 29 29 352.0674 1 1 371.2067 17 17 405.0511 27 27 405.5513 5 5 406.0569 1 1 413.0320 2 2 413.2162 16 16 497.0934 80 80 497.1615 1 1 498.0975 5 5 529.1919 12 12 561.1964 17 17 562.2031 1 1 585.1605 13 13 586.1618 1 1 767.1469 999 999 767.2760 2 2 768.1484 402 402 768.3083 1 1 769.1538 122 122 770.1520 31 31 789.1266 141 141 790.1329 62 62 791.1294 10 10 799.2664 13 13 800.2628 2 2 867.0704 45 45 868.0723 16 16 1103.4851 23 23 1104.4806 1 1 //

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