MassBank Record: BS003834



 Daidzin; LC-ESI-QTOF; MS2; CE:10 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003834
RECORD_TITLE: Daidzin; LC-ESI-QTOF; MS2; CE:10 eV; [M-H]-
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$NAME: Daidzin CH$NAME: Daidzein-7-O-glucoside CH$NAME: Daidzoside CH$NAME: 3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one CH$NAME: 4',7-hydroxyisoflavone-7-glucoside CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C21H20O9 CH$EXACT_MASS: 416.11073 CH$SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O CH$IUPAC: InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1 CH$LINK: CAS 552-66-9 CH$LINK: CHEBI 4307 CH$LINK: CHEMSPIDER 97088 CH$LINK: INCHIKEY KYQZWONCHDNPDP-QNDFHXLGSA-N CH$LINK: KEGG C10216 CH$LINK: KNAPSACK C00002518 CH$LINK: NIKKAJI J22.589D CH$LINK: PUBCHEM CID:107971
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.014 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8831-1505.26 AC$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$CHROMATOGRAPHY: RETENTION_TIME 245.4 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 461.1144 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0w29-0090800000-71336b3ac56112e89965 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 252.7075 15 15 253.0545 999 999 254.0563 138 138 255.0625 30 30 415.1092 374 374 416.1082 41 41 417.1107 19 19 461.1144 511 511 462.1161 101 101 463.1160 16 16 //

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