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MassBank Record: MSBNK-RIKEN-PR100665

Kaempferol-3-O-rutinoside; LC-ESI-QTOF; MS2; CE:30 V; [M-H]-

Mass Spectrum
250.0300.0350.0400.0450.0500.0550.0600.0m/z0.000200.0400.0600.0800.01000Abundance
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR100665
RECORD_TITLE: Kaempferol-3-O-rutinoside; LC-ESI-QTOF; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Kaempferol-3-O-rutinoside
CH$NAME: Kaem-3-Glc-6pp-Rha
CH$NAME: Nicotiflorin
CH$NAME: kaempferol-3-rhamnoglucoside
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C27H30O15
CH$EXACT_MASS: 594.15847
CH$SMILES: c(c5)(O)cc(c(c51)C(C(OC(O3)C(C(C(C3COC(C4O)OC(C(C4O)O)C)O)O)O)=C(c(c2)ccc(O)c2)O1)=O)O
CH$IUPAC: InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
CH$LINK: CAS 17650-84-9
CH$LINK: CHEMSPIDER 4477257
CH$LINK: KNAPSACK C00005169
CH$LINK: PUBCHEM CID:5318767
CH$LINK: INCHIKEY RTATXGUCZHCSNG-QHWHWDPRSA-N
CH$LINK: COMPTOX DTXSID50938804

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 593.15066
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0019-0090000000-2d4d519c35b29d635baa
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  255.0305 982.5 82
  284.0322 9408 783
  285.0406 12000 999
  593.1506 1286 107
//

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