ACCESSION: MSBNK-RIKEN_ReSpect-PM000337
RECORD_TITLE: Isorhamnetin; LC-ESI-QQ; MS2
DATE: 2006.04.19
AUTHORS: Parejo I, et al.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2012 Plant Science Center, RIKEN
PUBLICATION: Parejo, I.; Jauregui, O.; Sánchez-Rabaneda, F.; Viladomat, F.; Bastida, J.; Codina, C. Separation and Characterization of Phenolic Compounds in Fennel (Foeniculum Vulgare) Using Liquid Chromatography-Negative Electrospray Ionization Tandem Mass Spectrometry. Journal of Agricultural and Food Chemistry 2004, 52 (12), 3679–87. DOI:10.1021/jf030813h
COMMENT: 725

CH$NAME: Isorhamnetin
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Isorhamnetin glycoside
CH$FORMULA: C₁₆H₁₂O₇
CH$EXACT_MASS: 316.265
CH$SMILES: COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O
CH$IUPAC: InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3
CH$LINK: CAS 480-19-3
CH$LINK: INCHIKEY IZQSVPBOUDKVDZ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5281654
CH$LINK: COMPTOX DTXSID10197379
SP$SAMPLE: Foeniculum vulgare

AC$INSTRUMENT: API 3000 triple-quadrupole mass spectrometer (PerkinElmer Sciex, Concord, ON, Canada)
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35
AC$CHROMATOGRAPHY: SOLVENT H2O/NH3CN/HCOOH

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 315

PK$SPLASH: splash10-14w0-0494000000-89a245cb13c4a1065ef4
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  135.0 100.0 999
  255.0 100.0 999
  271.0 100.0 999
  300.0 100.0 999
//