ACCESSION: MSBNK-RIKEN-PR040031
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 NEGATIVE
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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 299.1
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-0lz9-1930000000-02a76c9065a4d7efea34
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  63.0549 272 124
  65.0387 166 76
  83.0377 582 267
  84.0306 68 31
  92.0581 102 46
  94.0301 102 46
  104.0685 76 34
  106.1794 59 27
  107.0493 1575 723
  107.9647 466 214
  108.8666 83 38
  120.0840 331 152
  120.9344 49 22
  122.0520 203 93
  131.0803 51 23
  132.0540 679 311
  132.9288 95 43
  133.8488 44 20
  135.0250 101 46
  136.0365 201 92
  150.0013 215 98
  151.0345 2175 999
  151.8788 314 144
  152.7780 111 50
  153.8869 68 31
  156.1101 95 43
  163.0318 634 291
  164.0306 886 406
  164.8990 145 66
  167.0508 52 23
  183.0544 81 37
  184.0030 66 30
  199.0757 119 54
  200.0430 151 69
  211.0397 152 69
  211.9818 88 40
  212.9485 53 24
  227.0566 426 195
  228.0340 150 68
  239.0176 111 50
  240.0901 62 28
  255.0424 440 202
  255.9846 127 58
  283.0561 259 118
  284.0468 1301 597
  284.9348 237 108
  285.9317 65 29
//