ACCESSION: MSBNK-BS-BS001038
RECORD_TITLE: 3-O-Neohesperidoside-7-Rha Quercetin (NMR); LC-ESI-QTOF; MS2; CE:45 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$NAME: 3-O-Neohesperidoside-7-Rha Quercetin (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₃₃H₄₀O₂₀
CH$EXACT_MASS: 756.2113
CH$SMILES: C1(=CC(=C2C(=C1)OC(=C(C2=O)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O[C@@H]4O[C@H]([C@@H]([C@H]([C@H]4O)O)O)C)O)O)CO)C5=CC=C(C(=C5)O)O)O)O[C@@H]6O[C@H]([C@H]([C@@H]([C@H]6O)O)O)C
CH$IUPAC: InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(47-9)49-12-6-15(37)18-16(7-12)50-28(11-3-4-13(35)14(36)5-11)29(22(18)41)52-33-30(25(44)21(40)17(8-34)51-33)53-32-27(46)24(43)20(39)10(2)48-32/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3/t9-,10-,17+,19+,20-,21+,23-,24+,25-,26+,27+,30+,31-,32-,33-/m0/s1
CH$LINK: INCHIKEY WLPJMCCYDZFCBL-JABRZMJWSA-N
CH$LINK: PUBCHEM CID:134776242

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.014
AC$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 208.8 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 755.1657
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0002-0092400100-ebbbe04721d3116536ec
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  107.0193 1 1
  151.0117 5 5
  179.0080 3 3
  199.0488 1 1
  214.0375 1 1
  215.0449 1 1
  226.0412 2 2
  227.0474 7 7
  228.0505 1 1
  229.0262 1 1
  229.0640 1 1
  241.0279 5 5
  242.0343 12 12
  243.0422 18 18
  244.0456 3 3
  245.0220 4 4
  253.0269 1 1
  254.0350 4 4
  255.0426 13 13
  256.0467 3 3
  257.0706 1 1
  270.0306 17 17
  271.0392 276 276
  272.0426 42 42
  273.0463 7 7
  282.0307 2 2
  283.0396 2 2
  284.0483 1 1
  295.0391 1 1
  297.0196 1 1
  297.0553 1 1
  297.0788 2 2
  298.0277 11 11
  299.0356 999 999
  300.0404 244 244
  301.0473 67 67
  302.0526 9 9
  303.0547 1 1
  313.0510 1 1
  314.0561 1 1
  325.0735 5 5
  326.0723 1 1
  343.0652 1 1
  355.0620 1 1
  401.1081 1 1
  417.1056 1 1
  418.1144 1 1
  445.0995 21 21
  446.1097 574 574
  447.1138 137 137
  448.1161 25 25
  449.1215 4 4
  450.1257 1 1
  463.1126 1 1
  489.1279 2 2
  490.1374 1 1
  607.1638 10 10
  608.1647 4 4
  609.1800 98 98
  610.1830 28 28
  611.1833 6 6
  612.1854 1 1
  635.2028 1 1
  755.2452 144 144
  756.2476 46 46
  757.2505 12 12
  758.2543 2 2
//