ACCESSION: MSBNK-BS-BS001026
RECORD_TITLE: 3-Rha-7-Rha Quercetin (NMR); LC-ESI-QTOF; MS2; CE:38 eV; [M-H]-
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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 38 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016
AC$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$FOCUSED_ION: PRECURSOR_M/Z 593.1225
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-001i-0090300000-f39688208b05cbe511b4
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  151.0107 4 4
  152.0134 1 1
  154.0457 1 1
  163.0104 1 1
  165.0244 1 1
  167.0579 1 1
  169.0706 1 1
  169.0757 1 1
  173.0276 1 1
  183.0506 1 1
  185.0672 1 1
  187.0499 1 1
  189.0645 1 1
  199.0484 1 1
  211.0491 2 2
  212.0567 1 1
  213.0647 3 3
  214.0359 1 1
  215.0447 1 1
  226.0378 1 1
  227.0448 33 33
  228.0485 6 6
  229.0605 8 8
  230.0623 1 1
  239.0456 5 5
  240.0499 1 1
  241.0616 5 5
  242.0649 1 1
  243.0397 6 6
  244.0428 1 1
  255.0408 323 323
  256.0452 57 57
  257.0546 20 20
  258.0557 3 3
  258.0630 1 1
  267.0391 1 1
  269.0568 1 1
  282.0281 1 1
  282.9819 1 1
  283.0370 999 999
  284.0414 197 197
  285.0526 476 476
  286.0560 69 69
  287.0559 9 9
  288.0586 1 1
  297.0531 1 1
  315.0884 1 1
  327.0646 4 4
  328.0687 1 1
  357.0736 1 1
  429.1021 1 1
  429.9866 1 1
  430.1101 402 402
  431.1164 237 237
  432.1193 43 43
  433.1196 7 7
  434.1259 1 1
  447.1135 107 107
  448.1157 24 24
  449.1178 5 5
  450.1216 1 1
  593.1776 47 47
  594.1827 14 14
  595.1807 4 4
//