ACCESSION: MSBNK-BS-BS001037
RECORD_TITLE: 3-O-Neohesperidoside-7-Rha Kaempferol (NMR); LC-ESI-QTOF; MS2; CE:44 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$NAME: 3-O-Neohesperidoside-7-Rha Kaempferol (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₃₃H₄₀O₁₉
CH$EXACT_MASS: 740.2164
CH$SMILES: C1(=CC(=C2C(=C1)OC(=C(C2=O)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O[C@@H]4O[C@H]([C@@H]([C@H]([C@H]4O)O)O)C)O)O)CO)C5=CC=C(C=C5)O)O)O[C@@H]6O[C@H]([C@H]([C@@H]([C@H]6O)O)O)C
CH$IUPAC: InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(46-10)48-14-7-15(36)18-16(8-14)49-28(12-3-5-13(35)6-4-12)29(22(18)40)51-33-30(25(43)21(39)17(9-34)50-33)52-32-27(45)24(42)20(38)11(2)47-32/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19+,20-,21+,23-,24+,25-,26+,27+,30+,31-,32-,33-/m0/s1
CH$LINK: INCHIKEY DDELFAUOHDSZJL-NISQZGKJSA-N
CH$LINK: PUBCHEM CID:134726255

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 44 eV
AC$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 237 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 739.1716
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-001i-0090130000-a3882d21771eeed59284
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  107.0193 1 1
  151.0114 5 5
  152.0189 1 1
  179.0074 4 4
  180.0107 1 1
  183.0547 1 1
  211.0503 1 1
  213.0619 1 1
  226.0383 1 1
  227.0464 65 65
  228.0505 9 9
  229.0592 3 3
  239.0470 2 2
  240.0536 1 1
  241.0612 2 2
  243.0417 1 1
  255.0426 299 299
  256.0469 59 59
  257.0550 15 15
  258.0593 2 2
  267.0438 1 1
  269.0630 1 1
  281.0639 1 1
  282.0296 1 1
  283.0045 1 1
  283.0390 999 999
  284.0457 540 540
  285.0525 193 193
  286.0558 28 28
  287.0574 3 3
  298.0640 1 1
  309.0535 3 3
  310.0606 1 1
  326.0601 2 2
  327.0665 5 5
  328.0684 1 1
  339.0661 1 1
  357.0830 1 1
  401.1072 1 1
  411.0911 1 1
  429.1048 17 17
  430.1127 342 342
  431.1172 90 90
  432.1197 17 17
  433.1220 3 3
  447.1181 3 3
  448.1134 1 1
  473.1312 3 3
  593.0856 1 1
  593.1821 552 552
  594.1855 160 160
  595.1876 34 34
  596.1876 5 5
  739.2457 14 14
  740.2496 5 5
  741.2357 1 1
  741.2585 1 1
//