MassBank Record: BS001038



 3-O-Neohesperidoside-7-Rha Quercetin (NMR); LC-ESI-QTOF; MS2; CE:45 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS001038
RECORD_TITLE: 3-O-Neohesperidoside-7-Rha Quercetin (NMR); LC-ESI-QTOF; MS2; CE:45 eV; [M-H]-
DATE: 2017.12.01 (2013.12.09)
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$NAME: 3-O-Neohesperidoside-7-Rha Quercetin (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C33H40O20 CH$EXACT_MASS: 756.2113 CH$SMILES: C1(=CC(=C2C(=C1)OC(=C(C2=O)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O[C@@H]4O[C@H]([C@@H]([C@H]([C@H]4O)O)O)C)O)O)CO)C5=CC=C(C(=C5)O)O)O)O[C@@H]6O[C@H]([C@H]([C@@H]([C@H]6O)O)O)C CH$IUPAC: InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(47-9)49-12-6-15(37)18-16(7-12)50-28(11-3-4-13(35)14(36)5-11)29(22(18)41)52-33-30(25(44)21(40)17(8-34)51-33)53-32-27(46)24(43)20(39)10(2)48-32/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3/t9-,10-,17+,19+,20-,21+,23-,24+,25-,26+,27+,30+,31-,32-,33-/m0/s1 CH$LINK: INCHIKEY WLPJMCCYDZFCBL-JABRZMJWSA-N
AC$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 45 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.014 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-2000 AC$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$CHROMATOGRAPHY: RETENTION_TIME 208.8 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 755.1657 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0002-0092400100-ebbbe04721d3116536ec PK$NUM_PEAK: 67 PK$PEAK: m/z int. rel.int. 107.0193 1 1 151.0117 5 5 179.0080 3 3 199.0488 1 1 214.0375 1 1 215.0449 1 1 226.0412 2 2 227.0474 7 7 228.0505 1 1 229.0262 1 1 229.0640 1 1 241.0279 5 5 242.0343 12 12 243.0422 18 18 244.0456 3 3 245.0220 4 4 253.0269 1 1 254.0350 4 4 255.0426 13 13 256.0467 3 3 257.0706 1 1 270.0306 17 17 271.0392 276 276 272.0426 42 42 273.0463 7 7 282.0307 2 2 283.0396 2 2 284.0483 1 1 295.0391 1 1 297.0196 1 1 297.0553 1 1 297.0788 2 2 298.0277 11 11 299.0356 999 999 300.0404 244 244 301.0473 67 67 302.0526 9 9 303.0547 1 1 313.0510 1 1 314.0561 1 1 325.0735 5 5 326.0723 1 1 343.0652 1 1 355.0620 1 1 401.1081 1 1 417.1056 1 1 418.1144 1 1 445.0995 21 21 446.1097 574 574 447.1138 137 137 448.1161 25 25 449.1215 4 4 450.1257 1 1 463.1126 1 1 489.1279 2 2 490.1374 1 1 607.1638 10 10 608.1647 4 4 609.1800 98 98 610.1830 28 28 611.1833 6 6 612.1854 1 1 635.2028 1 1 755.2452 144 144 756.2476 46 46 757.2505 12 12 758.2543 2 2 //

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