ACCESSION: MSBNK-BS-BS001028
RECORD_TITLE: 3-O-Neohesperidoside Kaempferol (NMR); LC-ESI-QTOF; MS2; CE:52 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$NAME: 3-O-Neohesperidoside Kaempferol (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₇H₃₀O₁₅
CH$EXACT_MASS: 594.1585
CH$SMILES: C1(=CC(=C2C(=C1)OC(=C(C2=O)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O[C@@H]4O[C@H]([C@@H]([C@H]([C@H]4O)O)O)C)O)O)CO)C5=CC=C(C=C5)O)O)O
CH$IUPAC: InChI=1S/C27H30O15/c1-9-17(32)20(35)22(37)26(38-9)42-25-21(36)18(33)15(8-28)40-27(25)41-24-19(34)16-13(31)6-12(30)7-14(16)39-23(24)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,25-33,35-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,25+,26-,27-/m0/s1
CH$LINK: INCHIKEY OHOBPOYHROOXEI-JWMUNMLDSA-N
CH$LINK: PUBCHEM CID:5318761

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 52 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 10
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.02
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 313.2 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 933.1848
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0089-0960000000-65aec61d1613ab0b9f0f
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  115.0084 224 224
  116.0132 12 12
  117.0141 2 2
  117.0175 1 1
  121.0348 9 9
  121.4650 1 1
  132.0287 1 1
  132.7420 1 1
  133.0201 999 999
  134.0238 42 42
  135.0251 13 13
  135.0492 1 1
  135.0669 3 3
  135.1533 1 1
  136.2343 1 1
  147.0501 19 19
  149.0306 68 68
  150.0359 8 8
  151.0125 2 2
  151.0467 3 3
  158.8743 1 1
  163.0392 1 1
  164.0551 279 279
  165.0579 26 26
  166.0601 1 1
  166.4449 1 1
  167.0416 2 2
  169.0612 1 1
  178.9989 1 1
  179.0788 43 43
  180.0765 1 1
  180.0834 3 3
  182.0879 1 1
  193.0244 7 7
  208.0480 8 8
  209.0556 1 1
  222.0609 4 4
  222.4129 1 1
  222.4563 1 1
  222.6381 1 1
  223.0708 910 910
  224.0748 92 92
  225.0376 1 1
  225.0502 5 5
  225.0771 13 13
  226.0729 1 1
  226.0825 1 1
  227.0467 6 6
  229.0604 1 1
  255.0414 6 6
  260.2622 1 1
  267.7820 1 1
  271.0363 15 15
  272.0433 1 1
  284.0446 22 22
  285.0538 6 6
  299.0326 125 125
  300.0368 32 32
  301.0483 76 76
  302.0482 9 9
  302.0593 2 2
  303.0603 1 1
  305.0062 1 1
  325.0570 1 1
  339.0817 14 14
  340.0977 5 5
  341.0825 1 1
  341.1210 1 1
  344.0769 1 1
  367.6747 1 1
  397.4407 1 1
  446.1024 37 37
  447.1136 35 35
  448.1108 8 8
  449.1064 2 2
  449.3011 1 1
  505.1657 1 1
  593.1356 2 2
  593.1619 2 2
  593.1780 81 81
  593.3547 1 1
  594.1814 26 26
  595.1806 5 5
  679.0294 1 1
  680.8839 1 1
  759.1732 1 1
  759.6179 1 1
  766.3688 1 1
  907.1270 1 1
  1178.2006 1 1
  1182.7329 1 1
  1395.9965 2 2
  1427.9023 1 1
  1489.9961 1 1
  1634.9204 1 1
  1667.8585 3 3
  1793.9398 1 1
  1863.6442 1 1
//