ACCESSION: MSBNK-RIKEN-PR302170
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$SPLASH: splash10-0v6u-3900000000-5c11dce83f4f51e1e220
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  63.02079 35.0 35
  65.03943 86.0 86
  67.02414 68.0 68
  68.99523 352.0 352
  69.02911 82.0 82
  77.03919 334.0 334
  79.01608 145.0 145
  79.04481 59.0 59
  79.0546 174.0 174
  81.02449 47.0 47
  81.03197 119.0 119
  81.44784 39.0 39
  83.01368 105.0 105
  85.02765 35.0 35
  89.03461 80.0 80
  89.04032 45.0 45
  91.04527 66.0 66
  93.03282 570.0 569
  94.04017 51.0 51
  95.01485 49.0 49
  95.03648 51.0 51
  95.04273 39.0 39
  102.04266 41.0 41
  103.04807 117.0 117
  105.03222 152.0 152
  105.03914 61.0 61
  107.04034 35.0 35
  107.04905 123.0 123
  107.05643 88.0 88
  108.01901 55.0 55
  109.02205 64.0 64
  113.03097 39.0 39
  114.04923 37.0 37
  115.04359 47.0 47
  115.05335 621.0 620
  116.05207 47.0 47
  118.03867 62.0 62
  119.04912 51.0 51
  120.02108 37.0 37
  121.02088 39.0 39
  121.03043 562.0 561
  127.03639 62.0 62
  127.0531 121.0 121
  127.06101 80.0 80
  128.05086 37.0 37
  128.0625 396.0 396
  129.06239 64.0 64
  129.07358 45.0 45
  131.04691 123.0 123
  133.0256 47.0 47
  133.03319 68.0 68
  134.02957 57.0 57
  137.01865 62.0 62
  137.02473 41.0 41
  139.0564 252.0 252
  140.06204 70.0 70
  141.06136 100.0 100
  144.06375 39.0 39
  145.02603 90.0 90
  145.91254 35.0 35
  147.04352 74.0 74
  152.00287 45.0 45
  153.01648 1000.0 999
  153.02869 86.0 86
  153.09882 45.0 45
  154.02472 39.0 39
  157.0414 70.0 70
  157.05653 37.0 37
  157.06732 100.0 100
  158.08511 74.0 74
  161.05399 57.0 57
  163.03613 41.0 41
  165.02762 68.0 68
  168.0612 64.0 64
  169.05283 125.0 125
  171.03571 45.0 45
  172.05168 53.0 53
  184.04578 41.0 41
  185.07239 39.0 39
  187.02658 55.0 55
  187.04657 43.0 43
  207.28711 41.0 41
  211.03433 39.0 39
  213.04993 47.0 47
  217.04906 41.0 41
  226.01849 39.0 39
  229.04762 39.0 39
  256.04056 61.0 61
  285.03793 59.0 59
//