MassBank Record: BS001196



 3-Glu-3,4',7-trihydroxyisoflavanone (NMR); LC-ESI-QTOF; MS2; CE:33 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS001196
RECORD_TITLE: 3-Glu-3,4',7-trihydroxyisoflavanone (NMR); LC-ESI-QTOF; MS2; CE:33 eV; [M-H]-
DATE: 2017.12.01 (2014.11.13)
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$NAME: 3-Glu-3,4',7-trihydroxyisoflavanone (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C21H22O10 CH$EXACT_MASS: 434.1213 CH$SMILES: C1(=CC=C2C(=C1)OCC(C2=O)(C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O CH$IUPAC: InChI=1S/C21H22O10/c22-8-15-16(25)17(26)18(27)20(30-15)31-21(10-1-3-11(23)4-2-10)9-29-14-7-12(24)5-6-13(14)19(21)28/h1-7,15-18,20,22-27H,8-9H2/t15-,16-,17+,18-,20+,21?/m1/s1 CH$LINK: INCHIKEY BTODFHHNMFOZHK-FEUJFKKFSA-N
AC$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 33 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.018 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$CHROMATOGRAPHY: RETENTION_TIME 225.72 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 433.115 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0udi-0090000000-ad24138620d754b730d3 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 108.0216 5 5 109.0282 15 15 117.0334 10 10 135.0093 28 28 136.0131 3 3 137.0209 7 7 137.0257 12 12 163.0030 6 6 163.0369 2 2 164.0094 3 3 165.0195 23 23 167.0350 3 3 223.0447 10 10 224.0470 26 26 225.0541 36 36 243.0654 70 70 244.0679 4 4 252.0401 5 5 253.0503 999 999 254.0533 153 153 255.0582 12 12 271.0603 45 45 327.0716 48 48 328.0788 3 3 433.1128 124 124 434.1171 26 26 //

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