MassBank Record: BS001080



 4'-O-(2'-E-Coumaroyl GluA)(1-2)GluA) Apigenin (NMR); LC-ESI-QTOF; MS2; CE:24 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS001080
RECORD_TITLE: 4'-O-(2'-E-Coumaroyl GluA)(1-2)GluA) Apigenin (NMR); LC-ESI-QTOF; MS2; CE:24 eV; [M-H]-
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$NAME: 4'-O-(2'-E-Coumaroyl GluA)(1-2)GluA) Apigenin (NMR) CH$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$LINK: INCHIKEY NCJNNMWJQIKYLO-FRVSQPBBSA-N
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 24 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$CHROMATOGRAPHY: RETENTION_TIME 458.4 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 269.045 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-014i-0290000000-129d2d543ede122278f5 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 107.0129 16 16 117.0340 225 225 118.0337 3 3 121.0255 2 2 149.0240 31 31 151.0026 36 36 224.0482 3 3 225.0547 55 55 227.0359 14 14 267.0290 5 5 269.0449 999 999 270.0478 133 133 875.1241 2 2 //

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