MassBank Record: BS001024



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

ACCESSION: BS001024
RECORD_TITLE: 3-Rha-7-Rha Kaempferol (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$NAME: Kaempferitrin CH$NAME: 3-Rha-7-Rha Kaempferol CH$NAME: Kaempferol-3-O-rhamnoside-7-O-rhamnoside CH$NAME: 3,4',5,7-Tetrahydroxyflavone 3,7-dirhamnoside CH$NAME: 3,7-Bis[(6-deoxy-alpha-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one CH$NAME: Lespedin CH$NAME: Lespenephryl CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C27H30O14 CH$EXACT_MASS: 578.16356 CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O CH$IUPAC: InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1 CH$LINK: CAS 482-38-2 CH$LINK: CHEMSPIDER 4588900 CH$LINK: COMPTOX DTXSID90197458 CH$LINK: INCHIKEY PUPKKEQDLNREIM-QNSQPKOQSA-N CH$LINK: KNAPSACK C00005189 CH$LINK: PUBCHEM CID:5486199
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$CHROMATOGRAPHY: RETENTION_TIME 208.8 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0a4i-0000020900-c0b427176429de0e1049 PK$NUM_PEAK: 171 PK$PEAK: m/z int. rel.int. 387.1873 4 4 388.1914 1 1 607.1637 24 24 608.1670 7 7 609.1696 2 2 727.2488 3 3 728.2521 1 1 753.1553 1 1 753.2286 55 55 754.0960 1 1 754.1332 1 1 754.2316 17 17 754.8798 1 1 755.0073 1 1 755.0640 1 1 755.1390 1 1 755.2448 999 999 755.4274 1 1 755.6497 1 1 755.7614 1 1 756.1390 1 1 756.2480 359 359 756.3735 1 1 757.2510 97 97 758.2538 16 16 759.2543 3 3 781.7028 3 3 782.2078 2 2 782.7065 1 1 783.2054 1 1 789.2023 1 1 791.2236 2 2 792.2220 1 1 792.6967 1 1 793.2136 1 1 799.2324 8 8 800.2329 2 2 801.2463 1 1 807.2515 1 1 808.1569 1 1 816.1952 1 1 817.2457 1 1 821.2158 3 3 822.2037 1 1 823.2352 20 20 824.2362 6 6 825.2442 2 2 839.1980 1 1 839.2197 1 1 845.2135 1 1 853.1566 1 1 853.2239 2 2 854.1661 6 6 855.1710 4 4 856.1742 1 1 857.1639 1 1 871.1769 2 2 872.1763 1 1 873.1872 16 16 874.1887 6 6 875.1910 3 3 876.1492 1 1 876.1857 1 1 885.2090 2 2 886.2108 1 1 891.2247 1 1 1013.3252 1 1 1143.4341 2 2 1144.3600 2 2 1144.4197 1 1 1144.8702 2 2 1145.3595 1 1 1152.3358 2 2 1152.8468 1 1 1153.3496 1 1 1155.3616 1 1 1155.8490 1 1 1156.3574 1 1 1156.8497 1 1 1158.8188 1 1 1159.3127 1 1 1159.8251 5 5 1160.3210 5 5 1160.8331 3 3 1161.3407 2 2 1161.8213 1 1 1163.3303 1 1 1170.8186 1 1 1171.3176 2 2 1171.8168 1 1 1509.4821 18 18 1509.9742 4 4 1510.4844 27 27 1510.9950 17 17 1511.3362 1 1 1511.4980 119 119 1511.6528 1 1 1512.0024 18 18 1512.5034 74 74 1513.0005 6 6 1513.5065 26 26 1513.9882 1 1 1514.0360 1 1 1514.5099 8 8 1515.0215 1 1 1515.4386 1 1 1515.5077 2 2 1521.4702 1 1 1521.9856 2 2 1522.4969 5 5 1522.9919 5 5 1523.4880 4 4 1523.9924 2 2 1524.4930 1 1 1524.9767 1 1 1530.4760 2 2 1530.9724 1 1 1531.4622 2 2 1531.9855 1 1 1532.4694 1 1 1533.4830 3 3 1533.9659 1 1 1534.0269 1 1 1534.4734 2 2 1535.4510 1 1 1535.4954 1 1 1535.9374 1 1 1536.4338 1 1 1536.4812 1 1 1536.9363 1 1 1537.4447 2 2 1537.9526 3 3 1538.4650 3 3 1538.9570 2 2 1539.4622 2 2 1539.9535 1 1 1548.4501 1 1 1548.9092 1 1 1548.9614 1 1 1762.5809 1 1 1762.9044 2 2 1763.2401 4 4 1763.5863 3 3 1763.9113 2 2 1764.2571 4 4 1764.5798 3 3 1764.9150 4 4 1765.2418 1 1 1770.5035 1 1 1770.5770 1 1 1770.9181 1 1 1771.2271 1 1 1771.5775 1 1 1771.9071 1 1 1772.2312 1 1 1781.5825 1 1 1781.8782 1 1 1782.2397 1 1 1887.6031 1 1 1888.1226 1 1 1888.6019 5 5 1889.1143 2 2 1889.6145 7 7 1890.1180 6 6 1890.6263 5 5 1891.1254 4 4 1891.6367 2 2 1892.1429 1 1 1900.6045 1 1 1901.1230 2 2 1901.6494 1 1 //

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