MassBank Record: BS001034



 3-Glu-7-Rha Quercetin (NMR); LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS001034
RECORD_TITLE: 3-Glu-7-Rha Quercetin (NMR); LC-ESI-QTOF; MS
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$NAME: 3-Glu-7-Rha Quercetin (NMR) CH$NAME: 3-Glu-1-Rha Quercetin (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C27H30O16 CH$EXACT_MASS: 610.1534 CH$SMILES: C1(=CC(=C2C(=C1)OC(=C(C2=O)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)C4=CC=C(C(=C4)O)O)O)O[C@@H]5O[C@H]([C@H]([C@@H]([C@H]5O)O)O)C CH$IUPAC: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)40-10-5-13(31)16-14(6-10)41-24(9-2-3-11(29)12(30)4-9)25(19(16)34)43-27-23(38)21(36)18(33)15(7-28)42-27/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17+,18+,20-,21-,22+,23+,26-,27-/m0/s1 CH$LINK: INCHIKEY OTUCXMIQUNROBJ-DWZPKPSVSA-N
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 0.011 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$CHROMATOGRAPHY: RETENTION_TIME 269.4 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0a4i-0010009000-cf22a7a893a7c1b503ec PK$NUM_PEAK: 96 PK$PEAK: m/z int. rel.int. 255.0997 1 1 518.1923 5 5 519.2129 5 5 607.1604 131 131 608.1630 35 35 608.9880 1 1 609.0439 1 1 609.1757 999 999 610.0925 1 1 610.1796 307 307 611.1818 72 72 612.1819 10 10 613.1866 2 2 625.1705 9 9 626.1707 2 2 635.1368 1 1 635.6277 1 1 675.1346 1 1 675.1559 1 1 677.1650 18 18 678.1662 6 6 679.1685 1 1 693.1237 2 2 707.1522 2 2 708.0948 7 7 709.1017 4 4 710.1111 1 1 723.2053 1 1 728.2824 1 1 729.1234 1 1 729.2853 1 1 769.2469 1 1 770.2593 1 1 965.2746 1 1 965.3060 1 1 981.2960 4 4 982.3078 2 2 1128.3737 2 2 1217.3435 33 33 1218.3507 17 17 1219.3591 116 116 1220.3636 60 60 1221.3650 20 20 1222.3617 6 6 1223.3627 1 1 1239.3054 1 1 1239.3376 1 1 1241.3376 5 5 1241.8591 1 1 1242.3292 2 2 1242.8341 1 1 1243.3372 1 1 1244.8181 1 1 1245.3008 1 1 1245.8147 2 2 1246.3109 2 2 1246.8398 1 1 1272.2699 1 1 1273.2534 1 1 1273.2867 2 2 1289.4457 1 1 1290.4423 1 1 1291.4525 11 11 1292.4552 7 7 1293.4678 2 2 1294.4606 1 1 1341.3718 1 1 1523.4421 2 2 1523.9492 1 1 1524.4342 3 3 1524.9475 3 3 1525.4590 2 2 1525.9650 1 1 1535.4149 1 1 1535.4799 1 1 1535.9633 1 1 1536.4607 1 1 1560.4928 1 1 1560.9910 1 1 1561.4917 1 1 1562.0020 1 1 1596.5507 1 1 1597.0470 1 1 1597.5570 1 1 1598.0374 1 1 1828.5370 2 2 1829.0339 1 1 1829.5469 2 2 1829.8527 1 1 1829.9846 1 1 1830.0389 1 1 1830.1704 1 1 1830.5222 2 2 1830.5714 2 2 1831.0251 1 1 1831.5707 1 1 //

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