ACCESSION: MSBNK-RIKEN-PR302190
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$SPLASH: splash10-0fb9-3910000000-14f0028b4b7def7f770f
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  65.02473 31.0 31
  65.02905 54.0 54
  65.03942 109.0 109
  67.01994 62.0 62
  68.99384 128.0 128
  69.00015 162.0 162
  69.03056 35.0 35
  77.0375 560.0 559
  79.01554 50.0 50
  79.05556 57.0 57
  79.06099 55.0 55
  79.43801 29.0 29
  81.03495 31.0 31
  86.98948 50.0 50
  88.03194 43.0 43
  89.04021 36.0 36
  89.04604 48.0 48
  91.02127 38.0 38
  91.04189 47.0 47
  91.05228 128.0 128
  93.03242 209.0 209
  93.03883 50.0 50
  94.03773 52.0 52
  95.01421 107.0 107
  95.04217 57.0 57
  96.02343 35.0 35
  97.0242 55.0 55
  97.03036 50.0 50
  103.03545 33.0 33
  103.05195 29.0 29
  105.03078 35.0 35
  105.06564 47.0 47
  107.04722 219.0 219
  108.00829 29.0 29
  109.01579 36.0 36
  109.02927 40.0 40
  114.00652 35.0 35
  115.05567 235.0 235
  117.03803 105.0 105
  119.0499 50.0 50
  121.03066 321.0 321
  123.04407 78.0 78
  126.04986 35.0 35
  127.0529 290.0 290
  127.06351 79.0 79
  128.05164 43.0 43
  128.0616 508.0 507
  129.02808 43.0 43
  129.06448 35.0 35
  129.07596 35.0 35
  130.0663 95.0 95
  131.04315 29.0 29
  131.0553 123.0 123
  134.03152 48.0 48
  135.00558 29.0 29
  135.99416 47.0 47
  136.01033 50.0 50
  137.01968 33.0 33
  137.02869 52.0 52
  139.04747 35.0 35
  139.05743 133.0 133
  140.06587 48.0 48
  141.0629 60.0 60
  142.07379 41.0 41
  143.04427 95.0 95
  147.04324 41.0 41
  153.01633 1000.0 999
  154.02415 195.0 195
  155.01166 35.0 35
  155.02319 59.0 59
  155.05273 60.0 60
  157.058 66.0 66
  157.06552 135.0 135
  160.04756 59.0 59
  160.06067 35.0 35
  161.03845 40.0 40
  161.05363 41.0 41
  161.06279 41.0 41
  163.04051 78.0 78
  168.05032 98.0 98
  171.04793 48.0 48
  174.0159 48.0 48
  183.03995 36.0 36
  183.04832 47.0 47
  187.04799 78.0 78
  194.03819 35.0 35
  201.05849 29.0 29
  213.552 35.0 35
  216.04834 55.0 55
  229.05705 41.0 41
  230.04947 45.0 45
  239.03148 29.0 29
  240.04265 54.0 54
  249.1357 35.0 35
  251.54491 35.0 35
  257.0394 95.0 95
  285.04712 111.0 111
  287.04517 79.0 79
  287.06485 135.0 135
//