ACCESSION: MSBNK-BS-BS001034
RECORD_TITLE: 3-Glu-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$NAME: 3-Glu-7-Rha Quercetin (NMR)
CH$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$MASS_SPECTROMETRY: MS_TYPE MS
AC$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 269.4 sec

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

PK$SPLASH: splash10-0a4i-0010009000-cf22a7a893a7c1b503ec
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
  255.0997 1 1
  518.1923 5 5
  519.2129 5 5
  607.1604 131 131
  608.1630 35 35
  608.9880 1 1
  609.0439 1 1
  609.1757 999 999
  610.0925 1 1
  610.1796 307 307
  611.1818 72 72
  612.1819 10 10
  613.1866 2 2
  625.1705 9 9
  626.1707 2 2
  635.1368 1 1
  635.6277 1 1
  675.1346 1 1
  675.1559 1 1
  677.1650 18 18
  678.1662 6 6
  679.1685 1 1
  693.1237 2 2
  707.1522 2 2
  708.0948 7 7
  709.1017 4 4
  710.1111 1 1
  723.2053 1 1
  728.2824 1 1
  729.1234 1 1
  729.2853 1 1
  769.2469 1 1
  770.2593 1 1
  965.2746 1 1
  965.3060 1 1
  981.2960 4 4
  982.3078 2 2
  1128.3737 2 2
  1217.3435 33 33
  1218.3507 17 17
  1219.3591 116 116
  1220.3636 60 60
  1221.3650 20 20
  1222.3617 6 6
  1223.3627 1 1
  1239.3054 1 1
  1239.3376 1 1
  1241.3376 5 5
  1241.8591 1 1
  1242.3292 2 2
  1242.8341 1 1
  1243.3372 1 1
  1244.8181 1 1
  1245.3008 1 1
  1245.8147 2 2
  1246.3109 2 2
  1246.8398 1 1
  1272.2699 1 1
  1273.2534 1 1
  1273.2867 2 2
  1289.4457 1 1
  1290.4423 1 1
  1291.4525 11 11
  1292.4552 7 7
  1293.4678 2 2
  1294.4606 1 1
  1341.3718 1 1
  1523.4421 2 2
  1523.9492 1 1
  1524.4342 3 3
  1524.9475 3 3
  1525.4590 2 2
  1525.9650 1 1
  1535.4149 1 1
  1535.4799 1 1
  1535.9633 1 1
  1536.4607 1 1
  1560.4928 1 1
  1560.9910 1 1
  1561.4917 1 1
  1562.0020 1 1
  1596.5507 1 1
  1597.0470 1 1
  1597.5570 1 1
  1598.0374 1 1
  1828.5370 2 2
  1829.0339 1 1
  1829.5469 2 2
  1829.8527 1 1
  1829.9846 1 1
  1830.0389 1 1
  1830.1704 1 1
  1830.5222 2 2
  1830.5714 2 2
  1831.0251 1 1
  1831.5707 1 1
//