ACCESSION: MSBNK-RIKEN-PR306181
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$SPLASH: splash10-0zgr-0590000000-5e855b4176b45542a1bb
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  63.0204 8.0 8
  83.01482 34.0 34
  107.00826 37.0 37
  107.01291 76.0 76
  108.01434 9.0 9
  121.9992 7.0 7
  123.00365 13.0 13
  127.21574 5.0 5
  132.02042 13.0 13
  136.0191 8.0 8
  143.04897 8.0 8
  147.04482 13.0 13
  148.01003 13.0 13
  149.99539 9.0 9
  151.00165 1000.0 999
  151.83554 5.0 5
  152.00581 90.0 90
  163.00697 18.0 18
  164.00427 13.0 13
  164.01283 50.0 50
  165.00238 5.0 5
  169.06401 17.0 17
  176.18886 6.0 6
  182.1752 6.0 6
  183.04659 6.0 6
  185.0612 47.0 47
  186.06816 7.0 7
  191.99623 8.0 8
  192.00493 11.0 11
  193.01682 6.0 6
  197.41826 7.0 7
  198.0397 5.0 5
  205.0074 6.0 6
  211.52411 6.0 6
  213.05302 113.0 113
  214.05539 12.0 12
  227.03125 6.0 6
  227.04057 10.0 10
  228.0399 19.0 19
  229.03644 10.0 10
  229.05086 52.0 52
  230.05048 7.0 7
  237.26003 6.0 6
  239.04007 7.0 7
  240.03241 9.0 9
  240.04463 8.0 8
  241.03897 11.0 11
  241.04805 31.0 31
  243.03476 7.0 7
  255.02751 33.0 33
  256.03299 28.0 28
  257.04352 511.0 510
  258.04886 56.0 56
  258.06876 6.0 6
  259.0639 7.0 7
  272.05215 5.0 5
  283.02029 14.0 14
  283.03961 6.0 6
  284.03015 795.0 794
  285.0379 718.0 717
  285.06735 6.0 6
  285.07684 5.0 5
  286.04211 107.0 107
  287.0437 31.0 31
  290.77618 6.0 6
  327.04861 6.0 6
  333.845 7.0 7
  338.06595 5.0 5
  431.08658 7.0 7
  431.10443 27.0 27
//