ACCESSION: MSBNK-RIKEN-PR020009
RECORD_TITLE: Rhamnetin; LC-ESI-QTOF; MS
DATE: 2016.01.19 (Created 2007.08.31, modified 2011.05.06)
AUTHORS: Tohge T, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: 3 3' 4' 5-tetrahydroxy-7-methoxyflavone
CH$NAME: Rhamnetin
CH$NAME: Quercetin 7-methyl ether
CH$NAME: 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-chromen-4-one
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₁₂O₇
CH$EXACT_MASS: 316.05830
CH$SMILES: COc(c3)cc(O1)c(c(O)3)C(=O)C(O)=C1c(c2)cc(O)c(O)c2
CH$IUPAC: InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3
CH$LINK: CAS 90-19-7
CH$LINK: KEGG C10176
CH$LINK: NIKKAJI J3.912H
CH$LINK: PUBCHEM SID:12362 CID:5281691
CH$LINK: INCHIKEY JGUZGNYPMHHYRK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40237979

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 5.0 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 350 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 0.6 sec/scan (m/z = 200-1200)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 100 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH C18 2.1 by 100 mm (Waters, Milford, MA,USA)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0 min, 15/85 at 5 min, 21/79 at 20 min, 90/10 at 24 min, 95/5 at 26 min, 0/100, 30 min.
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 22.43 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%TFA)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%TFA)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 317
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 10
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-014i-0009000000-9550619f9f3e3544af67
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  315.0900 29.56 30
  316.1523 14.25 14
  317.0800 992.0 999
  318.1030 189.6 191
  319.0313 36.67 37
  319.8709 17.23 17
  320.8872 11.24 11
  483.9974 28.43 29
  645.1037 17.25 17
  686.0457 41.58 42
  687.0731 15.22 15
//