ACCESSION: MSBNK-BS-BS001035
RECORD_TITLE: 3-Glu-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$NAME: 3-Glu-7-Rha Quercetin (NMR)
CH$NAME: 3-Glu-1-Rha 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)O)O)CO)C4=CC=C(C(=C4)O)O)O)O[C@@H]5O[C@H]([C@H]([C@@H]([C@H]5O)O)O)C
CH$IUPAC: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)40-10-5-13(31)16-14(6-10)41-24(9-2-3-11(29)12(30)4-9)25(19(16)34)43-27-23(38)21(36)18(33)15(7-28)42-27/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17+,18+,20-,21-,22+,23+,26-,27-/m0/s1
CH$LINK: INCHIKEY OTUCXMIQUNROBJ-DWZPKPSVSA-N
CH$LINK: PUBCHEM CID:134756434

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$MASS_SPECTROMETRY: PEAK_WIDTH 0.015
AC$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 269.4 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 609.1156
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0udi-0089000000-3b7b81df3bc364f22fed
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  107.0178 1 1
  108.0283 3 3
  135.0150 1 1
  148.0247 1 1
  151.0112 7 7
  152.0135 1 1
  163.0139 1 1
  164.0182 1 1
  179.0069 9 9
  180.0122 1 1
  186.0405 1 1
  187.0471 1 1
  192.0131 1 1
  199.0477 1 1
  202.0382 1 1
  214.0380 3 3
  215.0463 2 2
  216.0399 1 1
  216.0483 1 1
  216.0558 1 1
  218.0292 1 1
  226.0370 8 8
  227.0452 16 16
  228.0502 3 3
  229.0271 1 1
  239.0471 1 1
  241.0249 38 38
  242.0317 27 27
  243.0409 82 82
  244.0452 15 15
  245.0199 15 15
  245.0525 3 3
  246.0247 1 1
  253.0258 1 1
  254.0339 16 16
  255.0415 178 178
  256.0453 25 25
  257.0499 4 4
  270.0289 38 38
  271.0375 434 434
  272.0413 79 79
  273.0447 11 11
  274.0181 1 1
  274.0491 1 1
  282.0310 1 1
  283.0385 2 2
  284.0447 4 4
  285.0499 2 2
  295.0405 1 1
  297.0572 1 1
  298.0258 32 32
  299.0330 57 57
  299.5718 1 1
  300.0416 999 999
  301.0457 202 202
  302.0475 28 28
  303.0542 4 4
  323.0356 1 1
  325.0542 2 2
  341.0452 1 1
  343.0593 2 2
  373.0804 1 1
  427.0794 1 1
  445.0990 4 4
  446.1071 5 5
  447.1062 1 1
  447.1486 1 1
  463.1104 3 3
  489.1264 3 3
  490.1288 1 1
  607.1542 3 3
  608.1625 1 1
  609.1752 94 94
  610.1778 23 23
  611.1812 7 7
  612.1833 1 1
//