ACCESSION: MSBNK-BS-BS001036
RECORD_TITLE: 3-O-Neohesperidoside-7-Rha Kaempferol (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$NAME: 3-O-Neohesperidoside-7-Rha Kaempferol (NMR)
CH$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$LINK: INCHIKEY DDELFAUOHDSZJL-NISQZGKJSA-N
CH$LINK: PUBCHEM CID:134726255

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
//