MassBank Record: BS003723



 Acacetin-5-O-xyloside; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003723
RECORD_TITLE: Acacetin-5-O-xyloside; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]-
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$NAME: Acacetin-5-O-xyloside CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C21H20O9 CH$EXACT_MASS: 416.1107 CH$SMILES: C1(=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(OC)C=C3)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O CH$IUPAC: InChI=1S/C21H20O9/c1-27-12-4-2-10(3-5-12)15-8-13(23)18-16(29-15)6-11(22)7-17(18)30-21-20(26)19(25)14(24)9-28-21/h2-8,14,19-22,24-26H,9H2,1H3/t14-,19+,20-,21+/m1/s1 CH$LINK: INCHIKEY NCCOYBTYDAMVTO-ZQEFQCJFSA-N CH$LINK: PUBCHEM CID:134751718
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.012 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8819-1505.23 AC$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$CHROMATOGRAPHY: RETENTION_TIME 623.4 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 415.1039 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-014i-0040900000-4b4a94d4a89d1a40e895 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 268.0381 13 13 283.0613 423 423 284.0635 59 59 285.0670 14 14 325.0732 6 6 415.1039 999 999 416.1080 118 118 417.1129 15 15 //

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