ACCESSION: MSBNK-RIKEN-PR040028
RECORD_TITLE: Kaempferol; 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$NAME: 3,4',5,7-tetrahydroxyflavone
CH$NAME: Kaempferol
CH$NAME: Kaem
CH$NAME: 3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₅H₁₀O₆
CH$EXACT_MASS: 286.04774
CH$SMILES: Oc(c3)ccc(c3)C(O1)=C(O)C(=O)c(c(O)2)c(cc(O)c2)1
CH$IUPAC: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
CH$LINK: CAS 520-18-3
CH$LINK: KEGG C05903
CH$LINK: PUBCHEM CID:5280863
CH$LINK: INCHIKEY IYRMWMYZSQPJKC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7020768

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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 287
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-0udr-0920000000-021d122742b367db32db
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  68.9872 1822 126
  69.0266 532 36
  77.0303 678 46
  79.0464 700 48
  93.0279 1410 97
  105.0296 1060 73
  107.0454 1744 120
  109.0248 1227 84
  111.0043 1083 74
  115.0513 582 40
  121.0260 7115 492
  121.0823 773 53
  127.0525 519 35
  128.0606 681 47
  129.0677 794 54
  133.0267 725 50
  137.0220 2665 184
  145.0639 683 47
  147.0436 1702 117
  153.0179 14430 999
  153.0811 1404 97
  157.0646 2671 184
  161.0599 587 40
  165.0185 3685 255
  171.0443 1134 78
  185.0602 1443 99
  213.0555 3860 267
  229.0500 1183 81
  231.0657 803 55
  241.0503 1085 75
  258.0530 2058 142
  259.0598 611 42
  287.0556 4687 324
//