MassBank Record: BS001213



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

ACCESSION: BS001213
RECORD_TITLE: 4'-O-(GlcA(1-2)GlcA) Apigenin (NMR); LC-ESI-QTOF; MS
DATE: 2017.12.01 (2015.04.28)
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$NAME: 4'-O-(GlcA(1-2)GlcA) Apigenin (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C27H26O17 CH$EXACT_MASS: 622.1170 CH$SMILES: C1(=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O5)O)O)O)O)O)O)O CH$IUPAC: InChI=1S/C27H26O17/c28-9-5-11(29)15-12(30)7-13(41-14(15)6-9)8-1-3-10(4-2-8)40-27-23(19(34)18(33)22(43-27)25(38)39)44-26-20(35)16(31)17(32)21(42-26)24(36)37/h1-7,16-23,26-29,31-35H,(H,36,37)(H,38,39)/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m0/s1 CH$LINK: INCHIKEY NZZPSBRODDDVIU-DBFWEQBMSA-N
AC$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 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 300.24 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-00di-0001009000-364472ab852bcf37d856 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 269.0444 86 86 270.0476 2 2 351.0562 279 279 352.0588 40 40 353.0612 2 2 399.1635 12 12 621.1104 999 999 622.0555 1 1 622.1132 328 328 623.1153 88 88 624.1176 24 24 639.1929 143 143 640.0815 8 8 640.1957 51 51 640.5806 2 2 641.0879 2 2 641.1998 20 20 643.0905 109 109 644.0931 42 42 645.0954 5 5 721.0323 44 44 722.0356 18 18 723.0394 5 5 1243.2271 49 49 1243.7184 2 2 1244.2261 32 32 1245.2355 8 8 //

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