MassBank Record: BS003840



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

ACCESSION: BS003840
RECORD_TITLE: Kaempferol-7-O-glucoside; LC-ESI-QTOF; MS
DATE: 2017.12.01 (2014.01.08)
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$NAME: Kaempferol-7-O-glucoside CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C21H20O11 CH$EXACT_MASS: 448.101 CH$SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O CH$IUPAC: InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21-/m1/s1 CH$LINK: INCHIKEY YPWHZCPMOQGCDQ-HMGRVEAOSA-N CH$LINK: CAS 16290-07-6 CH$LINK: PUBCHEM CID:10095180
AC$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 94.881-1505.25 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 377.4 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0002-0000900010-d58d3a64bd1f2e2b27a0 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 301.0349 19 19 447.0936 999 999 448.0967 167 167 449.0991 26 26 463.0889 172 172 464.0917 35 35 493.0990 13 13 515.0804 32 32 592.0167 9 9 666.0200 16 16 671.1447 31 31 671.6476 29 29 672.1483 12 12 895.1926 134 134 895.6932 23 23 896.1936 52 52 897.2018 12 12 911.1879 10 10 1119.2440 11 11 1119.7424 15 15 //

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