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MassBank Record: MSBNK-RIKEN_ReSpect-PM000502

Apigenin 7-O-rutinoside; LC-ESI-QIT; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_ReSpect-PM000502
RECORD_TITLE: Apigenin 7-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$NAME: Apigenin 7-O-rutinoside
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavone CLASS3 Apigenin glycoside
CH$FORMULA: C27H30O14
CH$EXACT_MASS: 578.523
CH$SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
CH$IUPAC: InChI=1S/C27H30O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-8,10,18,20-29,31-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1
CH$LINK: CAS 552-57-8
CH$LINK: INCHIKEY FKIYLTVJPDLUDL-SLNHTJRHSA-N
CH$LINK: PUBCHEM CID:9851181
SP$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$SPLASH: splash10-001i-0000900000-0328806ce0f780a52190
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  271.0 1.0 10
  417.0 1.0 10
  433.0 100.0 999
  543.0 1.0 10
  561.0 1.0 10
//

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