ACCESSION: MSBNK-RIKEN-PR302210
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 POSITIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 6.01355
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 287.0550145

PK$SPLASH: splash10-0ffx-3900000000-29d77a3b0d16d54fa5eb
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  55.01895 58.0 58
  65.04391 54.0 54
  67.01833 54.0 54
  68.99444 56.0 56
  68.99854 52.0 52
  69.03059 164.0 164
  72.00174 94.0 94
  77.0386 112.0 112
  77.04372 47.0 47
  81.03146 40.0 40
  86.07994 40.0 40
  91.05611 252.0 252
  92.50293 47.0 47
  92.75671 56.0 56
  92.99602 58.0 58
  93.03185 627.0 626
  93.03826 274.0 274
  93.39819 43.0 43
  95.01389 49.0 49
  97.02663 162.0 162
  103.05393 139.0 139
  105.03615 108.0 108
  106.46596 38.0 38
  107.0229 45.0 45
  107.05044 285.0 285
  108.02786 74.0 74
  109.01466 45.0 45
  109.0288 213.0 213
  110.99107 38.0 38
  111.01154 54.0 54
  113.04001 74.0 74
  115.04366 40.0 40
  115.05003 124.0 124
  115.05727 267.0 267
  115.3181 108.0 108
  116.06367 52.0 52
  118.04494 52.0 52
  119.05359 85.0 85
  121.02843 739.0 738
  124.04678 97.0 97
  127.04337 47.0 47
  127.05456 276.0 276
  128.06123 362.0 362
  128.07158 108.0 108
  129.03436 49.0 49
  129.06113 220.0 220
  129.06885 153.0 153
  129.08699 99.0 99
  132.05231 67.0 67
  135.00909 56.0 56
  137.0632 81.0 81
  139.05659 112.0 112
  139.06573 85.0 85
  143.05399 117.0 117
  147.04851 76.0 76
  152.11993 45.0 45
  153.01794 1000.0 999
  153.02957 169.0 169
  157.06522 142.0 142
  157.08743 43.0 43
  163.0405 83.0 83
  164.0419 56.0 56
  165.00815 94.0 94
  167.04732 45.0 45
  167.05887 54.0 54
  170.03746 74.0 74
  171.04456 45.0 45
  176.05702 49.0 49
  183.06779 40.0 40
  184.03334 47.0 47
  186.06755 45.0 45
  187.04269 45.0 45
  188.04912 148.0 148
  193.42665 70.0 70
  229.05006 63.0 63
  229.05685 146.0 146
  240.04321 88.0 88
  257.1842 38.0 38
  287.0444 40.0 40
  287.06088 54.0 54
//