ACCESSION: MSBNK-BS-BS001027
RECORD_TITLE: 3-Rha-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$NAME: 3-Rha-7-Rha Quercetin (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₇H₃₀O₁₅
CH$EXACT_MASS: 594.1585
CH$SMILES: O=C1C2=C(OC(=C1O[C@@H]3O[C@H]([C@@H]([C@H]([C@H]3O)O)O)C)C4=CC(=C(C=C4)O)O)C=C(C=C2O)O[C@@H]5O[C@H]([C@@H]([C@H]([C@H]5O)O)O)C
CH$IUPAC: InChI=1S/C27H30O15/c1-8-17(31)20(34)22(36)26(38-8)40-11-6-14(30)16-15(7-11)41-24(10-3-4-12(28)13(29)5-10)25(19(16)33)42-27-23(37)21(35)18(32)9(2)39-27/h3-9,17-18,20-23,26-32,34-37H,1-2H3/t8-,9-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1
CH$LINK: INCHIKEY GXLQUHPXGLZNGE-BJBZVNFPSA-N
CH$LINK: PUBCHEM CID:15953752

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 304.2 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0006-0200090000-11e7be53d324bc421299
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
  116.9340 3 3
  447.1109 2 2
  463.1091 3 3
  557.0295 1 1
  593.0469 1 1
  593.0771 1 1
  593.1783 999 999
  593.2987 1 1
  593.3394 1 1
  594.1819 313 313
  595.1199 1 1
  595.1839 67 67
  596.1855 11 11
  597.1842 2 2
  619.6337 3 3
  641.1928 1 1
  645.1945 2 2
  661.1663 22 22
  662.1729 5 5
  663.1096 1 1
  663.1689 1 1
  691.1545 1 1
  692.0960 2 2
  692.1976 1 1
  693.1054 1 1
  693.1514 1 1
  711.1194 2 2
  712.1223 1 1
  723.1367 2 2
  723.1595 1 1
  723.2092 1 1
  729.1539 2 2
  739.2414 26 26
  740.2436 8 8
  741.2499 2 2
  755.2260 3 3
  916.7341 3 3
  917.2386 3 3
  917.7291 2 2
  977.2188 1 1
  977.3007 3 3
  978.2354 1 1
  978.2962 1 1
  1057.2823 1 1
  1057.3440 1 1
  1187.3641 154 154
  1187.8666 29 29
  1188.3684 95 95
  1188.8654 9 9
  1189.3678 26 26
  1189.8402 1 1
  1189.8835 2 2
  1190.3689 8 8
  1190.8656 1 1
  1191.3733 2 2
  1198.3530 6 6
  1198.8599 7 7
  1199.3683 4 4
  1199.8500 3 3
  1200.3440 1 1
  1209.3418 4 4
  1209.8336 2 2
  1210.3470 3 3
  1210.8591 1 1
  1211.3638 1 1
  1213.8289 1 1
  1214.3253 3 3
  1214.8193 2 2
  1215.3162 1 1
  1229.3541 2 2
  1229.8579 2 2
  1230.3621 3 3
  1230.8643 1 1
  1231.3512 1 1
  1260.3665 1 1
  1260.3982 1 1
  1260.8845 1 1
  1261.3539 1 1
  1261.3867 1 1
  1261.8979 1 1
  1333.3865 1 1
  1333.4384 1 1
  1357.4022 1 1
  1357.9119 2 2
  1358.4044 2 2
  1358.8744 1 1
  1358.9160 1 1
  1484.3723 1 1
  1484.4569 18 18
  1484.6847 1 1
  1484.8192 1 1
  1484.9585 30 30
  1485.4622 23 23
  1485.9600 14 14
  1486.4630 6 6
  1486.9554 1 1
  1487.4482 1 1
  1487.9620 1 1
  1495.4518 2 2
  1495.9396 3 3
  1496.4525 2 2
  1496.9360 2 2
  1497.4524 1 1
  1511.4231 2 2
  1511.9061 1 1
  1512.4139 1 1
  1557.9856 1 1
  1558.4878 1 1
  1583.4812 1 1
  1583.8298 1 1
  1584.1478 2 2
  1584.4495 1 1
  1584.4943 1 1
  1781.5436 3 3
  1781.8148 1 1
  1781.8778 1 1
  1782.0431 3 3
  1782.2134 1 1
  1782.5470 7 7
  1782.8927 1 1
  1783.0367 3 3
  1783.2174 1 1
  1783.5706 3 3
  1784.0665 2 2
  1784.5516 1 1
//