ACCESSION: MSBNK-RIKEN-PR306161
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: registered in RIKEN PlaSMA

CH$NAME: Kaempferol-7-O-rhamnoside
CH$COMPOUND_CLASS: Flavonoid-7-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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 5.268567
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 431.09837034783

PK$SPLASH: splash10-0uei-0590000000-942a4ff2a48ad8309c28
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  83.0135 18.0 18
  93.03455 9.0 9
  107.01301 114.0 114
  108.01563 39.0 39
  110.03128 5.0 5
  121.99976 17.0 17
  133.02527 5.0 5
  143.05414 8.0 8
  149.99535 17.0 17
  151.00264 1000.0 999
  152.00014 26.0 26
  152.00757 46.0 46
  163.00349 5.0 5
  164.00243 9.0 9
  164.01247 24.0 24
  165.01631 6.0 6
  172.04578 8.0 8
  173.06105 6.0 6
  185.05881 48.0 48
  186.0295 7.0 7
  188.03789 5.0 5
  197.05777 5.0 5
  211.03638 9.0 9
  212.0477 17.0 17
  213.05363 68.0 68
  214.05734 31.0 31
  229.04115 16.0 16
  229.05214 12.0 12
  229.06395 7.0 7
  230.06593 5.0 5
  240.04257 28.0 28
  240.05447 12.0 12
  241.04793 25.0 25
  242.04042 6.0 6
  256.02921 12.0 12
  256.03827 11.0 11
  257.04373 351.0 351
  258.03775 23.0 23
  258.05023 38.0 38
  259.04788 8.0 8
  283.0246 13.0 13
  284.03189 727.0 726
  285.03903 634.0 633
  286.04111 140.0 140
  286.06271 7.0 7
  287.05554 16.0 16
  288.05014 6.0 6
  431.09128 7.0 7
  431.10394 10.0 10
//