ACCESSION: MSBNK-RIKEN-PR305819
RECORD_TITLE: Kaempferol; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: Kaempferol
CH$COMPOUND_CLASS: Flavonols
CH$FORMULA: C₁₅H₁₀O₆
CH$EXACT_MASS: 286.239
CH$SMILES: OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1
CH$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: INCHIKEY IYRMWMYZSQPJKC-UHFFFAOYSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.995067
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 285.04046154783

PK$SPLASH: splash10-0159-2900000000-6f2760fc2e0521b30492
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  65.00667 42.0 42
  68.02043 70.0 70
  77.03919 82.0 82
  79.02042 44.0 44
  83.01196 51.0 51
  91.99194 68.0 68
  92.02562 189.0 189
  93.03444 298.0 298
  95.00851 56.0 56
  101.04224 77.0 77
  105.03295 47.0 47
  108.01909 142.0 142
  109.02055 68.0 68
  115.05634 47.0 47
  116.02187 93.0 93
  117.03345 1000.0 999
  118.03951 65.0 65
  119.01049 54.0 54
  121.03097 110.0 110
  128.03026 63.0 63
  129.0386 112.0 112
  129.06631 91.0 91
  130.0424 364.0 364
  131.04337 149.0 149
  132.01617 117.0 117
  133.03638 51.0 51
  141.02739 103.0 103
  143.04861 47.0 47
  145.02893 96.0 96
  147.00786 47.0 47
  151.05774 42.0 42
  154.03867 54.0 54
  155.04469 70.0 70
  156.02412 56.0 56
  156.06395 44.0 44
  160.0123 68.0 68
  161.02031 138.0 138
  182.02641 47.0 47
  182.03592 68.0 68
  183.04306 198.0 198
  185.0265 93.0 93
  185.06853 100.0 100
  187.04897 77.0 77
  200.05086 42.0 42
  213.02008 56.0 56
  223.03998 105.0 105
  267.03107 47.0 47
//