MassBank Record: BS003715



 Apigenin-7-O-glucoside (Apigetrin); LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003715
RECORD_TITLE: Apigenin-7-O-glucoside (Apigetrin); LC-ESI-QTOF; MS
DATE: 2017.12.01 (2014.01.04)
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$NAME: Apigenin-7-O-glucoside CH$NAME: Apigetrin CH$NAME: Cosmosiin CH$NAME: 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C21H20O10 CH$EXACT_MASS: 432.10565 CH$SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O CH$IUPAC: InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1 CH$LINK: CAS 578-74-5 CH$LINK: CHEBI 16778 CH$LINK: CHEMSPIDER 4444290 CH$LINK: INCHIKEY KMOUJOKENFFTPU-QNDFHXLGSA-N CH$LINK: KEGG C04608 CH$LINK: KNAPSACK C00001017 CH$LINK: NIKKAJI J22.571A CH$LINK: PUBCHEM CID:5280704
AC$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$MASS_SPECTROMETRY: PEAK_WIDTH 0.013 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8804-1505.24 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 388.2 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-001i-0000900000-e2260ea719dbee112e94 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 112.9854 8 8 431.0966 999 999 432.0996 197 197 433.1004 33 33 499.0837 58 58 500.0877 10 10 556.0020 10 10 567.0696 14 14 666.0186 37 37 863.2005 62 62 864.2050 25 25 865.2026 8 8 //

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