ACCESSION: MSBNK-RIKEN-PR040024
RECORD_TITLE: Isorhamnetin; LC-ESI-QTOF; MS2; CE:30 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$LINK: PUBCHEM CID:5281654
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$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$SPLASH: splash10-0ufr-0491000000-da6ec11ed89cc64a7972
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  92.0202 894 135
  93.0279 831 126
  121.0261 705 106
  126.0296 384 58
  137.0221 208 31
  139.0381 200 30
  151.0385 215 32
  153.0180 6587 999
  153.0807 629 95
  165.0187 210 31
  173.0601 224 33
  183.0445 248 37
  200.0471 406 61
  201.0553 776 117
  203.0347 963 146
  217.0505 1906 289
  218.0584 593 89
  219.0292 419 63
  228.0425 1946 295
  229.0501 3215 487
  229.1265 225 34
  231.0305 645 97
  245.0459 2207 334
  246.0529 1383 209
  256.0381 281 42
  257.0455 1201 182
  260.0323 297 45
  273.0407 1484 225
  274.0480 1733 262
  284.0334 350 53
  285.0401 1458 221
  301.0372 246 37
  302.0433 2105 319
  317.0661 430 65
//