ACCESSION: MSBNK-RIKEN_ReSpect-PM000504
RECORD_TITLE: Kaempferol 3-O-rutinoside; LC-ESI-QIT; MS2
DATE: 2006.04.21
AUTHORS: Cuyckens F, Rozenberg R, de Hoffmann E, & Claeys M
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2012 Plant Science Center, RIKEN
PUBLICATION: Cuyckens, F.; Rozenberg, R.; de Hoffmann, E.; Claeys, M. Structure Characterization of flavonoidO-Diglycosides by Positive and Negative Nano-Electrospray Ionization Ion Trap Mass Spectrometry. Journal of Mass Spectrometry 2001, 36 (11), 1203–10. DOI:10.1002/jms.224
COMMENT: 727

CH$NAME: Kaempferol 3-O-rutinoside
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Kaempferol glycoside
CH$FORMULA: C₂₇H₃₀O₁₅
CH$EXACT_MASS: 594.522
CH$SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
CH$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$LINK: CAS 17650-84-9
CH$LINK: INCHIKEY RTATXGUCZHCSNG-QHWHWDPRSA-N
CH$LINK: PUBCHEM CID:5318767
CH$LINK: COMPTOX DTXSID50938804
SP$SAMPLE: authentic sample

AC$INSTRUMENT: LCQ mass spectrometer (Finnigan MAT, San Jose, CA, USA)
AC$INSTRUMENT_TYPE: LC-ESI-QIT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35%
AC$CHROMATOGRAPHY: SOLVENT H2O/MeOH

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 595

PK$SPLASH: splash10-000j-0080900000-66f9732070c3661ac69b
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  287.0 100.0 999
  329.0 1.0 10
  431.0 1.0 10
  433.0 15.0 150
  449.0 93.0 929
  577.0 1.0 10
//