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MassBank Record: PR040030

Kaempferide; 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: PR040030
RECORD_TITLE: Kaempferide; 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$NAME: 3,5,7-trihydroxy-4'-methoxyflavone
CH$NAME: Kaempferide
CH$NAME: Kaer
CH$NAME: 3,5,7-trihydroxy-2-(4-methoxyphenyl)chromen-4-one
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C16H12O6
CH$EXACT_MASS: 300.06339
CH$SMILES: COc(c3)ccc(c3)C(O1)=C(O)C(=O)c(c(O)2)c(cc(O)c2)1
CH$IUPAC: InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3
CH$LINK: CAS 491-54-3
CH$LINK: KEGG C10098
CH$LINK: KNAPSACK C00001060
CH$LINK: PUBCHEM CID:5281666 SID:12284
CH$LINK: INCHIKEY SQFSKOYWJBQGKQ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9034155

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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 299.1
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-000t-0290000000-fa97943058aecfae6424
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  63.0219 120 31
  65.0011 98 25
  83.0127 209 55
  92.0257 65 17
  104.0261 57 15
  107.0134 469 123
  108.0211 152 40
  120.0214 100 26
  132.0216 249 65
  149.9959 69 18
  151.0037 851 224
  163.0039 260 68
  164.0114 285 75
  211.0403 57 15
  227.0351 147 38
  228.0426 59 15
  255.0303 144 38
  283.0254 85 22
  284.0323 3259 861
  284.2869 65 17
  285.0362 156 41
  299.0555 3779 999
  299.3193 107 28
  300.0600 194 51
//

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