MassBank Record: BS001214



 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: BS001214
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$MASS_SPECTROMETRY: PEAK_WIDTH 0.026 AC$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-0000009000-a2c3a75bd2886ab4a562 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 269.045 60 60 351.057 173 173 352.059 24 24 387.204 13 13 417.118 33 33 613.177 236 236 614.182 74 74 615.187 17 17 621.111 999 999 622.114 326 326 623.117 85 85 624.117 16 16 635.157 21 21 639.194 27 27 643.092 160 160 644.096 51 51 645.095 17 17 705.062 18 18 711.078 17 17 721.034 36 36 1243.227 39 39 1244.228 24 24 //

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