ACCESSION: MSBNK-RIKEN-PR309226
RECORD_TITLE: Kaempferol-7-O-rhamnoside; 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-1

CH$NAME: Kaempferol-7-O-rhamnoside
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₂₁H₂₀O₁₀
CH$EXACT_MASS: 432.381
CH$SMILES: CC1OC(OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3
CH$LINK: INCHIKEY HQNOUCSPWAGQND-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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 5.27
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 431.09837

PK$SPLASH: splash10-001i-0390700000-cdfd9bbd8b659e63770f
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  79.44013 19.0 2
  83.01012 19.0 2
  83.015 29.0 3
  105.03551 20.0 2
  107.01114 414.0 47
  108.01532 21.0 2
  120.01871 21.0 2
  120.33897 29.0 3
  122.00119 46.0 5
  124.00745 27.0 3
  132.01714 24.0 3
  134.02826 23.0 3
  143.04739 44.0 5
  147.03392 18.0 2
  149.98874 24.0 3
  151.0016 2015.0 229
  151.99358 29.0 3
  152.00496 229.0 26
  154.01964 18.0 2
  155.63853 25.0 3
  159.03851 28.0 3
  164.00534 63.0 7
  167.28011 21.0 2
  169.06723 18.0 2
  170.06859 22.0 2
  172.04878 44.0 5
  173.0246 24.0 3
  177.39362 20.0 2
  183.76604 25.0 3
  185.05217 46.0 5
  185.06938 64.0 7
  186.05704 23.0 3
  187.03319 54.0 6
  189.04771 21.0 2
  189.05574 23.0 3
  191.99841 19.0 2
  193.01309 43.0 5
  196.05359 51.0 6
  197.05507 25.0 3
  198.02219 20.0 2
  211.03819 18.0 2
  212.04408 65.0 7
  212.05771 21.0 2
  213.04868 48.0 5
  213.058 109.0 12
  214.05516 37.0 4
  214.06558 30.0 3
  227.02867 25.0 3
  227.0365 24.0 3
  228.0365 25.0 3
  228.04506 51.0 6
  228.47485 27.0 3
  229.04497 86.0 10
  229.0547 95.0 11
  229.06906 56.0 6
  230.04851 45.0 5
  235.76073 23.0 3
  239.02724 25.0 3
  239.04129 20.0 2
  240.0416 114.0 13
  241.04875 233.0 26
  255.024 76.0 9
  257.0441 1323.0 150
  258.04153 116.0 13
  258.05121 127.0 14
  260.05197 33.0 4
  281.77167 20.0 2
  283.0177 87.0 10
  284.03101 2803.0 318
  284.9577 21.0 2
  285.0379 4080.0 463
  286.03772 518.0 59
  286.05222 237.0 27
  287.03888 186.0 21
  287.05167 75.0 9
  290.9834 20.0 2
  293.1546 21.0 2
  301.69409 23.0 3
  327.0564 21.0 2
  353.84128 20.0 2
  387.23474 27.0 3
  396.59717 23.0 3
  431.09543 8806.0 999
//