ACCESSION: MSBNK-RIKEN-PR020013
RECORD_TITLE: Kaempferide; LC-ESI-QTOF; MS
DATE: 2016.01.19 (Created 2007.08.31, modified 2011.05.06)
AUTHORS: Tohge T, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: 3 5 7-trihydroxy-4'-methoxyflavone
CH$NAME: 3,5,7-trihydroxy-2-(4-methoxyphenyl)chromen-4-one
CH$NAME: Kaempferide
CH$NAME: Kaempferol 4'-methyl ether
CH$COMPOUND_CLASS: N/A
CH$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$LINK: CHEBI 6099
CH$LINK: KEGG C10098
CH$LINK: NIKKAJI J13.293D
CH$LINK: PUBCHEM SID:12284 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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 5.0 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 350 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 0.6 sec/scan (m/z = 200-1200)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 100 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH C18 2.1 by 100 mm (Waters, Milford, MA,USA)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0 min, 15/85 at 5 min, 21/79 at 20 min, 90/10 at 24 min, 95/5 at 26 min, 0/100, 30 min.
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 22.83 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%TFA)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%TFA)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 432/387/301
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 10
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-0udi-0009100000-9471af8dbe52260622db
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  267.1260 33.66 21
  281.1237 15.39 10
  299.0507 15.34 10
  301.0761 1592 999
  302.0799 290.0 182
  303.0466 65.95 41
  375.3316 18.34 12
  387.1889 528.7 332
  388.2119 130.2 82
  389.2693 23.07 14
  390.2543 19.34 12
  404.2172 122.7 77
  405.2197 29.75 19
  409.1767 37.69 24
  425.1546 55.86 35
  430.1971 16.36 10
  432.2458 164.4 103
  433.2636 25.48 16
  434.2259 16.09 10
  467.9783 23.39 15
  474.2479 38.63 24
  475.2717 24.43 15
  488.2689 15.65 10
  654.0366 73.68 46
  655.0315 34.54 22
  790.4048 20.42 13
//