ACCESSION: MSBNK-BS-BS001039
RECORD_TITLE: 3-O-Neohesperidoside-7-Rha Quercetin (NMR); LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2013.12.09)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 3-O-Neohesperidoside-7-Rha Quercetin (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₃₃H₄₀O₂₀
CH$EXACT_MASS: 756.2113
CH$SMILES: C1(=CC(=C2C(=C1)OC(=C(C2=O)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O[C@@H]4O[C@H]([C@@H]([C@H]([C@H]4O)O)O)C)O)O)CO)C5=CC=C(C(=C5)O)O)O)O[C@@H]6O[C@H]([C@H]([C@@H]([C@H]6O)O)O)C
CH$IUPAC: InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(47-9)49-12-6-15(37)18-16(7-12)50-28(11-3-4-13(35)14(36)5-11)29(22(18)41)52-33-30(25(44)21(40)17(8-34)51-33)53-32-27(46)24(43)20(39)10(2)48-32/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3/t9-,10-,17+,19+,20-,21+,23-,24+,25-,26+,27+,30+,31-,32-,33-/m0/s1
CH$LINK: INCHIKEY WLPJMCCYDZFCBL-JABRZMJWSA-N
CH$LINK: PUBCHEM CID:134776242

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
//