MassBank Record: BS001087



 4'-O-(2'-E-Feruloyl GluA(1-2)GluA) Apigenin (NMR); LC-ESI-QTOF; MS2; CE:48 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS001087
RECORD_TITLE: 4'-O-(2'-E-Feruloyl GluA(1-2)GluA) Apigenin (NMR); LC-ESI-QTOF; MS2; CE:48 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$NAME: 4'-O-(2'-E-Feruloyl GluA(1-2)GluA) Apigenin (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C37H34O20 CH$EXACT_MASS: 798.1643 CH$SMILES: C1(=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O5)O)O)OC(/C=C/C6=CC=C(C(OC)=C6)O)=O)O)O)O)O CH$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$LINK: INCHIKEY LNCLTICCQWMCNS-OJBICJBZSA-N
AC$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 48 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.018 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$CHROMATOGRAPHY: RETENTION_TIME 466.8 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 797.1556 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-015c-0972000000-bb9dcc39b0ee2f9f152e PK$NUM_PEAK: 68 PK$PEAK: m/z int. rel.int. 99.0082 131 131 100.0103 1 1 101.0270 2 2 103.0026 7 7 109.0314 1 1 111.0093 9 9 112.0121 1 1 113.0087 1 1 113.0242 280 280 114.0271 13 13 115.0028 23 23 117.0203 2 2 117.0345 25 25 129.0190 7 7 131.0319 3 3 131.0361 2 2 133.0146 18 18 134.0331 2 2 134.0370 257 257 135.0406 19 19 137.0257 1 1 141.0198 2 2 149.0238 4 4 149.0605 39 39 150.0619 1 1 151.0029 5 5 157.0137 42 42 160.0155 5 5 175.0240 118 118 176.0232 2 2 176.0291 3 3 178.0267 10 10 193.0503 711 711 194.0533 77 77 195.0554 3 3 201.0451 2 2 217.0359 10 10 225.0551 17 17 227.0347 3 3 235.0421 2 2 243.0527 4 4 245.0284 3 3 259.0584 16 16 263.0425 6 6 268.0377 27 27 269.0453 999 999 270.0478 155 155 271.0473 47 47 272.0479 1 1 289.0546 40 40 290.0581 2 2 311.0602 1 1 315.0351 18 18 333.0454 344 344 334.0489 37 37 351.0562 105 105 352.0585 15 15 367.0769 1 1 369.0817 24 24 370.0858 1 1 383.0670 3 3 384.0699 1 1 427.0645 12 12 428.0667 2 2 527.1032 40 40 528.1038 7 7 603.0930 3 3 1143.1041 1 1 //

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