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MassBank Record: PR040025

Isorhamnetin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 eV; [M+H]+

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

ACCESSION: PR040025
RECORD_TITLE: Isorhamnetin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 eV; [M+H]+
DATE: 2016.01.19 (Created 2007.11.09, modified 2011.05.06)
AUTHORS: Matsuda F, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: 3,4',5,7-tetrahydroxy-3'-methoxyflavone
CH$NAME: Isorhamnetin
CH$NAME: Isor
CH$NAME: 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chromen-4-one
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C16H12O7
CH$EXACT_MASS: 316.05830
CH$SMILES: COc(c(O)3)cc(cc3)C(O1)=C(O)C(=O)c(c(O)2)c(cc(O)c2)1
CH$IUPAC: InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3
CH$LINK: CAS 480-19-3
CH$LINK: KEGG C10084
CH$LINK: KNAPSACK C00004635
CH$LINK: PUBCHEM CID:5281654 SID:12270
CH$LINK: INCHIKEY IZQSVPBOUDKVDZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10197379

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 eV
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 317.1
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-014i-0139000000-141b68c1e564685b35ce
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  92.0202 512 26
  93.0282 381 20
  121.0261 419 22
  153.0181 3365 176
  201.0556 325 17
  203.0351 727 38
  217.0506 1199 63
  228.0428 749 39
  229.0504 1395 73
  245.0459 1085 57
  246.0526 535 28
  257.0454 794 41
  273.0408 603 31
  274.0483 1200 63
  285.0403 1289 67
  302.0431 3506 184
  317.0661 19000 999
  317.1549 951 50
  318.0711 905 47
//

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