ACCESSION: MSBNK-RIKEN-PR310904
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$SMILES: O=C2C(O)=C(OC3=CC(OC1OC(C)C(O)C(O)C1(O))=CC(O)=C23)C4=CC=C(O)C=C4
CH$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 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 5.28
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 433.11292

PK$SPLASH: splash10-000i-0090100000-464e222299a130a49c39
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  71.04958 30.0 4
  111.0071 26.0 4
  121.02055 18.0 2
  122.02872 23.0 3
  125.02971 23.0 3
  129.07108 47.0 6
  133.02724 52.0 7
  139.61113 17.0 2
  152.82094 18.0 2
  153.00552 37.0 5
  153.01689 208.0 28
  153.29855 26.0 4
  165.00961 30.0 4
  165.01997 84.0 11
  166.02481 42.0 6
  167.01877 33.0 4
  169.06194 35.0 5
  184.07054 28.0 4
  189.05148 26.0 4
  193.44853 20.0 3
  200.0374 37.0 5
  212.79797 21.0 3
  213.04942 17.0 2
  213.06079 28.0 4
  216.13519 33.0 4
  231.06717 64.0 9
  235.58005 29.0 4
  258.01508 30.0 4
  258.05136 17.0 2
  259.0368 61.0 8
  259.06784 19.0 3
  259.47644 23.0 3
  260.07962 25.0 3
  286.04092 27.0 4
  286.99942 74.0 10
  287.05466 7368.0 999
  287.09729 23.0 3
  287.30969 21.0 3
  288.00983 28.0 4
  288.01984 19.0 3
  288.05679 1026.0 139
  288.0769 112.0 15
  289.03867 28.0 4
  289.06198 203.0 28
  289.073 46.0 6
  290.02621 25.0 3
  290.07471 36.0 5
  315.38232 36.0 5
  330.05713 17.0 2
  433.05814 58.0 8
  433.08447 143.0 19
  433.11166 990.0 134
  433.14072 46.0 6
//