ACCESSION: MSBNK-RIKEN-PR305777
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$SPLASH: splash10-000i-0190000000-1aadf1d1f4c8d44dc70b
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  93.03016 9.0 9
  93.03797 5.0 5
  107.00793 6.0 6
  108.01832 7.0 7
  117.03276 19.0 19
  135.00725 6.0 6
  143.04832 15.0 15
  151.00256 16.0 16
  154.04031 14.0 14
  155.0455 7.0 7
  156.05591 6.0 6
  157.06973 6.0 6
  158.03326 9.0 9
  159.04097 12.0 12
  159.04852 8.0 8
  161.02599 9.0 9
  164.00896 7.0 7
  167.05074 14.0 14
  169.0609 9.0 9
  171.037 6.0 6
  171.05038 5.0 5
  173.02415 10.0 10
  185.06009 23.0 23
  187.03825 17.0 17
  195.04414 6.0 6
  199.03537 5.0 5
  201.05609 9.0 9
  211.03616 15.0 15
  213.05804 8.0 8
  214.02513 5.0 5
  227.03082 7.0 7
  229.04774 21.0 21
  239.03564 18.0 18
  240.04004 10.0 10
  257.04492 15.0 15
  285.03809 1000.0 999
//