MassBank Record: BS001027



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

ACCESSION: BS001027
RECORD_TITLE: 3-Rha-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$NAME: 3-Rha-7-Rha Quercetin (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C27H30O15 CH$EXACT_MASS: 594.1585 CH$SMILES: O=C1C2=C(OC(=C1O[C@@H]3O[C@H]([C@@H]([C@H]([C@H]3O)O)O)C)C4=CC(=C(C=C4)O)O)C=C(C=C2O)O[C@@H]5O[C@H]([C@@H]([C@H]([C@H]5O)O)O)C CH$IUPAC: InChI=1S/C27H30O15/c1-8-17(31)20(34)22(36)26(38-8)40-11-6-14(30)16-15(7-11)41-24(10-3-4-12(28)13(29)5-10)25(19(16)33)42-27-23(37)21(35)18(32)9(2)39-27/h3-9,17-18,20-23,26-32,34-37H,1-2H3/t8-,9-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1 CH$LINK: INCHIKEY GXLQUHPXGLZNGE-BJBZVNFPSA-N
AC$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 304.2 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0006-0200090000-11e7be53d324bc421299 PK$NUM_PEAK: 125 PK$PEAK: m/z int. rel.int. 116.9340 3 3 447.1109 2 2 463.1091 3 3 557.0295 1 1 593.0469 1 1 593.0771 1 1 593.1783 999 999 593.2987 1 1 593.3394 1 1 594.1819 313 313 595.1199 1 1 595.1839 67 67 596.1855 11 11 597.1842 2 2 619.6337 3 3 641.1928 1 1 645.1945 2 2 661.1663 22 22 662.1729 5 5 663.1096 1 1 663.1689 1 1 691.1545 1 1 692.0960 2 2 692.1976 1 1 693.1054 1 1 693.1514 1 1 711.1194 2 2 712.1223 1 1 723.1367 2 2 723.1595 1 1 723.2092 1 1 729.1539 2 2 739.2414 26 26 740.2436 8 8 741.2499 2 2 755.2260 3 3 916.7341 3 3 917.2386 3 3 917.7291 2 2 977.2188 1 1 977.3007 3 3 978.2354 1 1 978.2962 1 1 1057.2823 1 1 1057.3440 1 1 1187.3641 154 154 1187.8666 29 29 1188.3684 95 95 1188.8654 9 9 1189.3678 26 26 1189.8402 1 1 1189.8835 2 2 1190.3689 8 8 1190.8656 1 1 1191.3733 2 2 1198.3530 6 6 1198.8599 7 7 1199.3683 4 4 1199.8500 3 3 1200.3440 1 1 1209.3418 4 4 1209.8336 2 2 1210.3470 3 3 1210.8591 1 1 1211.3638 1 1 1213.8289 1 1 1214.3253 3 3 1214.8193 2 2 1215.3162 1 1 1229.3541 2 2 1229.8579 2 2 1230.3621 3 3 1230.8643 1 1 1231.3512 1 1 1260.3665 1 1 1260.3982 1 1 1260.8845 1 1 1261.3539 1 1 1261.3867 1 1 1261.8979 1 1 1333.3865 1 1 1333.4384 1 1 1357.4022 1 1 1357.9119 2 2 1358.4044 2 2 1358.8744 1 1 1358.9160 1 1 1484.3723 1 1 1484.4569 18 18 1484.6847 1 1 1484.8192 1 1 1484.9585 30 30 1485.4622 23 23 1485.9600 14 14 1486.4630 6 6 1486.9554 1 1 1487.4482 1 1 1487.9620 1 1 1495.4518 2 2 1495.9396 3 3 1496.4525 2 2 1496.9360 2 2 1497.4524 1 1 1511.4231 2 2 1511.9061 1 1 1512.4139 1 1 1557.9856 1 1 1558.4878 1 1 1583.4812 1 1 1583.8298 1 1 1584.1478 2 2 1584.4495 1 1 1584.4943 1 1 1781.5436 3 3 1781.8148 1 1 1781.8778 1 1 1782.0431 3 3 1782.2134 1 1 1782.5470 7 7 1782.8927 1 1 1783.0367 3 3 1783.2174 1 1 1783.5706 3 3 1784.0665 2 2 1784.5516 1 1 //

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