ACCESSION: MSBNK-RIKEN-PR040032
RECORD_TITLE: Kaempferide; 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$NAME: 3,5,7-trihydroxy-4'-methoxyflavone
CH$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$LINK: PUBCHEM CID:5281666
CH$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 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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 301.1
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-0zir-0390000000-37328eb1eb853d9b34b3
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  106.0374 564 76
  107.0453 581 78
  109.0250 236 31
  121.0625 365 49
  124.0133 375 50
  135.0428 1361 183
  137.0220 605 81
  139.0379 1058 142
  152.0098 769 103
  153.0176 4110 554
  153.0806 426 57
  160.0151 306 41
  161.0599 430 57
  165.0182 1075 144
  184.0527 592 79
  185.0607 367 49
  187.0390 249 33
  201.0549 1581 213
  202.0631 601 81
  212.0476 779 105
  213.0551 1000 134
  229.0501 6230 839
  229.1262 469 63
  230.0577 7411 999
  230.1340 607 81
  231.0613 291 39
  241.0499 264 35
  243.0302 304 40
  257.0448 1604 216
  258.0526 5553 748
  258.1336 397 53
  259.0566 252 33
  269.0450 1136 153
  272.0687 319 43
  285.0392 487 65
  286.0475 1829 246
  301.0712 1797 242
//