ACCESSION: MSBNK-RIKEN_ReSpect-PM000501
RECORD_TITLE: Apigenin 7-O-neohesperidoside; 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$NAME: Apigenin 7-O-neohesperidoside
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavone CLASS3 Apigenin glycoside
CH$FORMULA: C₂₇H₃₀O₁₄
CH$EXACT_MASS: 578.523
CH$SMILES: C[C@@H]1O[C@@H](O[C@H]2C(Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
CH$IUPAC: InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27?/m0/s1
CH$LINK: CAS 17306-46-6
CH$LINK: INCHIKEY RPMNUQRUHXIGHK-DOVNQBDMSA-N
CH$LINK: PUBCHEM CID:45479322
SP$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 579

PK$SPLASH: splash10-00di-0090400000-e0e5af54a1653c76ec36
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  271.0 100.0 999
  415.0 1.0 10
  417.0 2.0 20
  433.0 48.0 480
  543.0 1.0 10
  561.0 3.0 30
//