ACCESSION: MSBNK-RIKEN-PR040022
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$LINK: PUBCHEM CID:5281654
CH$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 NEGATIVE
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$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 315.1
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-0gb9-0219000000-c620190cc3878a4242f9
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  63.0217 105 23
  65.0011 90 20
  83.0127 188 42
  107.0134 417 93
  108.0212 310 69
  120.0215 90 20
  136.0164 125 28
  148.0168 262 58
  151.0038 736 165
  163.0037 233 52
  164.0116 231 51
  227.0351 169 38
  243.0300 154 34
  255.0298 197 44
  271.0251 279 62
  283.0248 153 34
  300.0272 3176 714
  301.0313 112 25
  315.0504 4439 999
  315.3217 100 22
  316.0542 172 38
//