ACCESSION: MSBNK-RIKEN-PR305795
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$SPLASH: splash10-014i-2900000000-1a51bed91022c8bc6b9e
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  63.02285 214.0 214
  64.03227 128.0 128
  77.03956 60.0 60
  83.01758 52.0 52
  91.01701 76.0 76
  93.03307 151.0 151
  93.03786 159.0 159
  94.03678 68.0 68
  96.0205 52.0 52
  101.03829 52.0 52
  107.01201 47.0 47
  108.01361 109.0 109
  109.03068 55.0 55
  114.04041 62.0 62
  115.05692 104.0 104
  117.03531 1000.0 999
  119.04407 65.0 65
  128.02307 109.0 109
  129.03824 115.0 115
  130.04073 60.0 60
  131.04947 47.0 47
  132.04974 52.0 52
  139.0565 60.0 60
  141.03203 182.0 182
  141.04327 52.0 52
  145.02739 174.0 174
  153.0312 78.0 78
  154.03885 60.0 60
  155.05502 52.0 52
  156.05623 68.0 68
  157.03271 49.0 49
  158.03748 302.0 302
  160.04529 52.0 52
  161.02403 250.0 250
  163.00439 55.0 55
  168.06187 52.0 52
  171.04279 125.0 125
  182.03302 224.0 224
  183.04764 154.0 154
  184.05602 62.0 62
  185.02631 109.0 109
  185.05693 62.0 62
  212.03325 62.0 62
  227.03136 117.0 117
  227.04106 128.0 128
  255.03413 57.0 57
//