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MassBank Record: PM000505

Rutin; LC-ESI-QIT; MS2

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

ACCESSION: PM000505
RECORD_TITLE: Rutin; 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$NAME: Rutin
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Quercetin glycoside
CH$FORMULA: C27H30O16
CH$EXACT_MASS: 610.521
CH$SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
CH$IUPAC: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
CH$LINK: CAS 153-18-4
CH$LINK: INCHIKEY IKGXIBQEEMLURG-NVPNHPEKSA-N
CH$LINK: PUBCHEM CID:5280805
CH$LINK: COMPTOX DTXSID3022326
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 611

PK$SPLASH: splash10-0uxr-0009700000-ca7052d202ac7fe15d83
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  303.0 100.0 999
  345.0 1.0 10
  431.0 1.0 10
  447.0 1.0 10
  449.0 11.0 110
  465.0 66.0 659
  489.0 1.0 10
  557.0 1.0 10
  575.0 1.0 10
  593.0 4.0 40
//

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