ACCESSION: MSBNK-RIKEN_ReSpect-PM000506
RECORD_TITLE: Narirutin; 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$NAME: Narirutin
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavanone CLASS3 Narirutin
CH$FORMULA: C₂₇H₃₂O₁₄
CH$EXACT_MASS: 580.539
CH$SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
CH$IUPAC: InChI=1S/C27H32O14/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/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1
CH$LINK: CAS 14259-46-2
CH$LINK: INCHIKEY HXTFHSYLYXVTHC-AJHDJQPGSA-N
CH$LINK: PUBCHEM CID:442431
CH$LINK: COMPTOX DTXSID30931535
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 581

PK$SPLASH: splash10-014i-0000910000-41a96370307b960ac5ef
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  273.0 10.0 100
  315.0 11.0 110
  383.0 5.0 50
  401.0 10.0 100
  417.0 42.0 420
  419.0 100.0 999
  435.0 55.0 549
  459.0 12.0 120
  461.0 6.0 60
  477.0 1.0 10
  527.0 8.0 80
  545.0 19.0 190
  563.0 14.0 140
//