ACCESSION: MSBNK-RIKEN-PR310898
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: Annotation level-3

CH$NAME: Kaempferol
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₁₅H₁₀O₆
CH$EXACT_MASS: 286.239
CH$SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C1=2)C3=CC=C(O)C=C3
CH$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 6.01
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 287.05501

PK$SPLASH: splash10-000i-0290000000-b6d28b1250a849986a77
PK$NUM_PEAK: 129
PK$PEAK: m/z int. rel.int.
  67.01517 20.0 1
  68.99865 83.0 5
  69.03439 27.0 2
  79.05782 21.0 1
  83.12202 23.0 1
  91.05269 22.0 1
  93.03223 76.0 4
  94.04588 27.0 2
  97.02904 60.0 3
  105.02528 44.0 3
  105.03166 25.0 1
  107.04532 47.0 3
  107.0522 24.0 1
  109.0285 41.0 2
  111.00381 47.0 3
  111.00914 22.0 1
  114.63329 33.0 2
  119.05154 22.0 1
  121.01765 72.0 4
  121.02863 614.0 35
  122.0257 17.0 1
  123.04075 23.0 1
  123.21066 25.0 1
  127.03752 29.0 2
  127.04739 18.0 1
  128.06747 25.0 1
  129.06909 44.0 3
  129.53368 17.0 1
  131.15176 18.0 1
  133.02345 78.0 4
  133.02922 138.0 8
  135.0473 45.0 3
  137.0141 82.0 5
  137.02419 279.0 16
  139.03828 24.0 1
  139.05052 33.0 2
  141.05548 33.0 2
  141.06197 71.0 4
  141.06935 27.0 2
  143.04289 17.0 1
  145.04759 18.0 1
  145.06203 112.0 6
  147.04033 108.0 6
  148.04671 78.0 4
  151.02757 18.0 1
  151.93614 25.0 1
  152.99855 24.0 1
  153.01649 1203.0 69
  154.01132 34.0 2
  154.02023 106.0 6
  157.06505 173.0 10
  157.07367 42.0 2
  160.04684 26.0 1
  161.06091 39.0 2
  161.06737 51.0 3
  164.03645 34.0 2
  165.01711 703.0 40
  165.37405 17.0 1
  167.02028 95.0 5
  171.04036 42.0 2
  172.04431 18.0 1
  172.05305 31.0 2
  177.04893 17.0 1
  178.00838 17.0 1
  179.03998 27.0 2
  180.09503 17.0 1
  184.04112 18.0 1
  184.04854 53.0 3
  185.03596 23.0 1
  185.05612 62.0 4
  185.065 64.0 4
  187.03404 17.0 1
  189.05672 38.0 2
  190.98056 20.0 1
  195.02992 32.0 2
  195.04314 17.0 1
  197.05803 107.0 6
  197.06654 30.0 2
  199.01826 20.0 1
  199.32259 25.0 1
  201.04973 19.0 1
  203.07411 21.0 1
  203.08171 29.0 2
  206.48631 38.0 2
  207.99236 24.0 1
  208.30887 18.0 1
  212.04776 20.0 1
  212.98764 42.0 2
  213.0524 199.0 11
  214.05836 43.0 2
  216.03503 19.0 1
  217.05292 41.0 2
  218.05693 21.0 1
  224.04788 35.0 2
  227.03931 25.0 1
  229.05434 63.0 4
  230.9928 31.0 2
  231.06213 83.0 5
  232.0414 27.0 2
  233.03702 19.0 1
  233.0713 27.0 2
  240.01692 17.0 1
  240.04199 25.0 1
  241.04413 81.0 5
  241.05757 158.0 9
  242.05345 44.0 3
  252.72511 18.0 1
  255.79488 38.0 2
  257.04001 55.0 3
  258.0408 148.0 8
  258.05188 96.0 5
  258.06345 40.0 2
  258.0787 43.0 2
  259.03009 30.0 2
  259.05368 166.0 9
  259.06342 45.0 3
  259.08475 23.0 1
  259.19049 20.0 1
  267.3277 51.0 3
  269.04266 64.0 4
  285.03903 34.0 2
  286.05267 41.0 2
  286.77557 20.0 1
  286.98605 67.0 4
  287.02313 351.0 20
  287.05423 17458.0 999
  287.09616 53.0 3
  287.10983 81.0 5
  287.1189 33.0 2
//