ACCESSION: MSBNK-BS-BS003280
RECORD_TITLE: Kaempferol-3-O-rutinoside; LC-ESI-QTOF; MS2; CE:50 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.09)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Kaempferol-3-O-rutinoside
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₇H₃₀O₁₅
CH$EXACT_MASS: 594.1585
CH$SMILES: O(C=1C(=C(C(=C(C1[H])[H])C=2OC=3C(=C(O[H])C(=C(O[H])C3C(=O)C2O[C@]4([H])O[C@]([H])(C(O[C@@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]5([H])O[H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[H])[H])[H])[H])[H]
CH$IUPAC: InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
CH$LINK: INCHIKEY RTATXGUCZHCSNG-QHWHWDPRSA-N
CH$LINK: CAS 17650-84-9
CH$LINK: COMPTOX DTXSID50938804

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.013
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8834-2005.33
AC$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 351.6 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 593.2
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0019-0090000000-5fd813b8e117c904ac64
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  227.0354 80 80
  229.0510 43 43
  255.0304 196 196
  256.0362 46 46
  257.0451 46 46
  284.0332 996 996
  285.0402 999 999
  286.0432 94 94
//