MassBank Record: BS001033



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

ACCESSION: BS001033
RECORD_TITLE: 3-O-Neohesperidoside 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$NAME: 3-O-Neohesperidoside Quercetin (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C27H30O16 CH$EXACT_MASS: 610.1534 CH$SMILES: C1(=CC(=C2C(=C1)OC(=C(C2=O)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O[C@@H]4O[C@H]([C@@H]([C@H]([C@H]4O)O)O)C)O)O)CO)C5=CC=C(C(=C5)O)O)O)O CH$IUPAC: InChI=1S/C27H30O16/c1-8-17(33)20(36)22(38)26(39-8)43-25-21(37)18(34)15(7-28)41-27(25)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,25+,26-,27-/m0/s1 CH$LINK: INCHIKEY FYBMGZSDYDNBFX-GXPPAHCZSA-N CH$LINK: COMPTOX DTXSID70952123
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 0.013 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$CHROMATOGRAPHY: RETENTION_TIME 259.2 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0a4i-0040009000-5fa9b14fc052aa000b1d PK$NUM_PEAK: 185 PK$PEAK: m/z int. rel.int. 251.0697 2 2 299.0341 1 1 445.0980 14 14 446.1025 4 4 454.2172 3 3 461.0950 4 4 468.1738 1 1 551.2038 13 13 552.2085 4 4 581.1807 2 2 581.2133 1 1 607.1604 175 175 607.6328 1 1 608.0910 1 1 608.1638 49 49 608.2955 1 1 608.5045 1 1 608.8343 1 1 608.9800 1 1 609.0261 1 1 609.1760 999 999 609.2875 1 1 609.3228 1 1 609.3516 1 1 609.5057 1 1 609.8481 1 1 609.9960 1 1 610.0864 1 1 610.1799 304 304 611.0821 1 1 611.1812 68 68 611.2512 1 1 612.1848 11 11 613.1902 2 2 613.5377 1 1 625.1702 9 9 626.1771 3 3 635.1332 1 1 635.6387 2 2 636.1393 2 2 636.6407 1 1 667.2230 1 1 675.1523 4 4 676.1565 2 2 677.1606 8 8 678.1668 2 2 707.1412 2 2 708.0955 3 3 709.1002 2 2 725.1049 4 4 725.2381 1 1 726.1051 1 1 727.1137 18 18 727.2318 1 1 728.1188 7 7 729.1226 3 3 1159.3679 3 3 1160.3594 1 1 1161.3829 6 6 1162.3864 4 4 1163.3818 1 1 1215.3184 5 5 1216.3293 4 4 1217.1243 1 1 1217.3425 137 137 1217.8274 1 1 1218.3461 78 78 1218.8142 1 1 1218.8699 1 1 1219.2130 1 1 1219.3588 342 342 1219.4905 1 1 1219.8490 1 1 1220.3628 186 186 1220.5084 1 1 1221.2610 1 1 1221.3649 60 60 1221.4763 1 1 1222.3673 13 13 1223.3109 1 1 1223.3606 3 3 1224.3578 1 1 1230.3483 4 4 1230.8575 2 2 1231.3358 1 1 1231.3669 3 3 1231.8496 2 2 1232.3423 1 1 1239.3202 3 3 1239.8120 1 1 1240.3137 2 2 1240.8308 1 1 1241.3345 6 6 1241.8406 1 1 1242.3358 1 1 1243.3394 1 1 1244.3007 2 2 1244.8079 2 2 1245.3143 3 3 1245.8169 2 2 1246.3215 4 4 1246.7905 2 2 1246.8259 1 1 1247.2872 1 1 1247.3290 1 1 1256.3159 1 1 1256.7968 1 1 1257.3010 1 1 1272.2604 2 2 1273.2809 1 1 1363.4005 3 3 1364.4231 2 2 1365.4200 10 10 1366.4281 7 7 1367.4318 2 2 1521.3860 1 1 1521.4390 1 1 1521.9194 3 3 1522.4261 7 7 1522.9390 7 7 1523.4291 17 17 1523.9386 18 18 1524.3910 1 1 1524.4479 17 17 1524.8444 1 1 1524.9510 14 14 1525.4478 11 11 1525.9575 6 6 1526.3700 1 1 1526.4525 3 3 1526.9403 1 1 1527.4363 1 1 1534.3851 2 2 1534.4346 5 5 1534.9265 4 4 1535.3645 1 1 1535.4282 5 5 1535.8679 1 1 1535.9396 4 4 1536.4182 1 1 1536.4595 1 1 1550.3910 1 1 1550.9061 1 1 1551.4185 4 4 1551.8602 1 1 1551.9005 2 2 1552.3954 1 1 1596.4816 3 3 1596.9669 3 3 1597.4840 4 4 1597.9855 3 3 1598.4650 2 2 1598.9800 2 2 1827.4824 1 1 1827.5347 12 12 1827.8351 2 2 1828.0234 5 5 1828.2075 2 2 1828.5383 18 18 1828.8527 4 4 1828.9995 1 1 1829.0481 8 8 1829.2010 3 3 1829.2594 2 2 1829.5393 29 29 1829.8746 4 4 1830.0393 10 10 1830.1711 3 3 1830.2224 3 3 1830.5487 14 14 1830.8418 1 1 1830.9119 1 1 1831.0601 4 4 1831.2421 1 1 1831.4532 1 1 1831.5507 6 6 1831.9668 1 1 1832.0349 1 1 1832.5311 1 1 1901.5118 1 1 1901.5778 1 1 1901.9956 1 1 1902.0787 2 2 1902.5344 1 1 1902.6122 1 1 //

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