MassBank Record: BS001036



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

ACCESSION: BS001036
RECORD_TITLE: 3-O-Neohesperidoside-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$NAME: 3-O-Neohesperidoside-7-Rha Kaempferol (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C33H40O19 CH$EXACT_MASS: 740.2164 CH$SMILES: C1(=CC(=C2C(=C1)OC(=C(C2=O)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O[C@@H]4O[C@H]([C@@H]([C@H]([C@H]4O)O)O)C)O)O)CO)C5=CC=C(C=C5)O)O)O[C@@H]6O[C@H]([C@H]([C@@H]([C@H]6O)O)O)C CH$IUPAC: InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(46-10)48-14-7-15(36)18-16(8-14)49-28(12-3-5-13(35)6-4-12)29(22(18)40)51-33-30(25(43)21(39)17(9-34)50-33)52-32-27(45)24(42)20(38)11(2)47-32/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19+,20-,21+,23-,24+,25-,26+,27+,30+,31-,32-,33-/m0/s1 CH$LINK: INCHIKEY DDELFAUOHDSZJL-NISQZGKJSA-N
AC$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 237 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-000i-0000200900-fff69738c2158c28ee6d PK$NUM_PEAK: 162 PK$PEAK: m/z int. rel.int. 389.1426 3 3 389.1995 1 1 390.1444 1 1 397.0407 1 1 431.2141 2 2 593.1793 2 2 594.1874 1 1 738.9938 1 1 739.0657 1 1 739.0963 1 1 739.1508 1 1 739.2466 999 999 739.4057 1 1 739.4340 1 1 740.0246 1 1 740.1312 1 1 740.2502 357 357 740.4122 1 1 741.2529 98 98 742.2546 16 16 743.2568 3 3 761.2166 1 1 765.7021 4 4 766.2078 3 3 766.7043 1 1 775.2234 2 2 776.2252 1 1 777.2128 1 1 791.2629 1 1 792.1609 1 1 807.2364 15 15 808.2430 5 5 809.2410 2 2 837.2209 2 2 838.1664 2 2 839.1705 1 1 857.1891 14 14 858.1923 6 6 859.1919 2 2 869.2150 2 2 875.2269 1 1 965.3744 1 1 1044.3459 1 1 1045.3604 1 1 1109.3735 24 24 1109.8798 26 26 1110.3768 16 16 1110.8761 8 8 1111.3870 3 3 1111.8800 1 1 1120.3555 1 1 1120.8724 1 1 1121.3702 1 1 1131.3417 1 1 1131.8501 1 1 1135.8336 2 2 1136.3363 3 3 1136.8320 2 2 1137.3237 1 1 1147.3282 1 1 1291.4642 1 1 1292.4479 1 1 1385.4845 1 1 1385.9871 1 1 1386.4640 1 1 1386.4989 1 1 1386.9818 1 1 1479.3031 1 1 1479.5035 119 119 1479.7306 1 1 1479.8452 2 2 1480.0054 91 91 1480.1881 4 4 1480.5067 118 118 1480.8219 1 1 1480.8622 2 2 1481.0104 40 40 1481.1750 1 1 1481.5107 34 34 1482.0143 6 6 1482.5051 6 6 1483.0059 1 1 1483.4651 1 1 1483.5114 1 1 1487.4871 1 1 1487.8457 1 1 1490.4974 3 3 1490.9888 5 5 1491.4924 4 4 1491.9872 4 4 1492.4845 2 2 1493.0011 1 1 1498.4628 1 1 1498.9684 1 1 1499.4860 1 1 1499.9816 1 1 1501.4763 2 2 1501.5294 1 1 1501.9724 1 1 1502.4808 1 1 1503.4796 1 1 1505.9573 2 2 1506.4678 3 3 1506.9581 2 2 1507.4761 1 1 1507.9626 1 1 1517.4473 1 1 1538.9717 1 1 1726.2531 3 3 1726.5900 14 14 1726.9293 11 11 1727.2556 12 12 1727.5947 10 10 1727.9259 6 6 1728.2582 4 4 1728.5936 3 3 1728.9232 1 1 1733.5790 1 1 1733.9445 1 1 1734.2375 2 2 1734.5988 1 1 1734.9344 1 1 1735.2411 2 2 1744.5599 1 1 1744.8784 1 1 1744.9224 1 1 1745.2390 1 1 1756.5798 1 1 1756.6344 1 1 1849.6361 7 7 1849.8849 1 1 1850.1289 15 15 1850.3967 1 1 1850.5022 1 1 1850.6414 15 15 1850.8961 3 3 1851.1350 11 11 1851.3799 1 1 1851.6346 7 7 1852.1309 2 2 1852.6156 1 1 1852.6664 1 1 1860.6089 1 1 1861.1210 2 2 1861.6293 2 2 1862.1299 1 1 1972.9938 2 2 1973.3350 5 5 1973.6608 7 7 1974.0116 7 7 1974.3463 6 6 1974.6801 4 4 1975.0167 4 4 1975.3331 1 1 1975.6316 1 1 1975.6989 1 1 1980.6639 1 1 1980.9921 1 1 1981.3267 1 1 1981.6083 1 1 1981.6913 1 1 1982.0012 1 1 //

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