ACCESSION: MSBNK-RIKEN-PR305789
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$SPLASH: splash10-052u-1920000000-1e2b1342d90184d22e67
PK$NUM_PEAK: 173
PK$PEAK: m/z int. rel.int.
  63.02166 36.0 36
  65.00159 35.0 35
  65.03958 57.0 57
  65.06032 27.0 27
  67.01923 39.0 39
  79.01723 31.0 31
  80.02548 58.0 58
  81.03184 67.0 67
  83.01126 244.0 244
  90.00667 36.0 36
  91.01675 203.0 203
  91.05883 35.0 35
  92.02695 63.0 63
  92.99255 48.0 48
  93.03338 1000.0 999
  94.03174 24.0 24
  95.01006 28.0 28
  103.0533 24.0 24
  104.02456 36.0 36
  105.03395 211.0 211
  105.85013 24.0 24
  107.01219 376.0 376
  108.01995 509.0 508
  108.99258 39.0 39
  109.02366 213.0 213
  115.05379 66.0 66
  116.02702 30.0 30
  116.05595 30.0 30
  117.0342 525.0 524
  118.039 30.0 30
  119.01047 203.0 203
  119.04474 52.0 52
  120.0203 194.0 194
  121.02324 27.0 27
  121.03381 75.0 75
  121.99628 67.0 67
  122.03686 27.0 27
  123.00978 63.0 63
  124.01095 92.0 92
  129.03973 44.0 44
  130.03333 62.0 62
  130.04411 67.0 67
  131.04202 61.0 61
  131.04776 164.0 164
  132.01567 39.0 39
  132.05853 31.0 31
  133.01822 31.0 31
  133.02972 202.0 202
  135.00778 359.0 359
  135.36237 27.0 27
  136.01114 166.0 166
  136.01793 312.0 312
  137.02412 201.0 201
  138.02168 44.0 44
  138.03076 31.0 31
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  141.06992 82.0 82
  143.04839 783.0 782
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  157.06181 179.0 179
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  184.05046 358.0 358
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  186.06477 97.0 97
  187.03244 626.0 625
  187.0406 293.0 293
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  189.04152 32.0 32
  189.06136 36.0 36
  190.0334 24.0 24
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  196.04434 30.0 30
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  284.02271 127.0 127
  285.02054 90.0 90
  285.03992 938.0 937
//