ACCESSION: MSBNK-RIKEN-PR306201
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$SPLASH: splash10-0zgr-0490000000-37cc337e514e6d5b0b53
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  60.71082 5.0 5
  63.02385 21.0 21
  83.01096 10.0 10
  95.01578 7.0 7
  106.03947 8.0 8
  107.01366 121.0 121
  132.01976 8.0 8
  133.02835 8.0 8
  136.16412 7.0 7
  147.0453 6.0 6
  149.99236 12.0 12
  149.99849 6.0 6
  151.00256 1000.0 999
  152.00589 80.0 80
  153.01144 8.0 8
  157.0611 5.0 5
  161.04985 6.0 6
  163.00139 14.0 14
  164.00903 61.0 61
  165.00444 5.0 5
  165.01961 9.0 9
  171.04689 24.0 24
  172.04944 5.0 5
  185.06248 33.0 33
  192.00174 5.0 5
  192.01363 6.0 6
  199.03987 18.0 18
  200.04004 13.0 13
  212.0506 11.0 11
  213.05417 111.0 111
  214.06165 10.0 10
  227.03246 7.0 7
  228.03909 18.0 18
  229.02817 6.0 6
  229.04814 76.0 76
  239.03239 10.0 10
  240.04065 20.0 20
  240.06056 11.0 11
  241.04674 49.0 49
  241.05515 20.0 20
  255.01886 11.0 11
  256.03757 8.0 8
  256.94641 6.0 6
  257.04449 559.0 558
  258.04889 84.0 84
  259.04718 6.0 6
  259.05606 12.0 12
  283.02979 6.0 6
  284.03214 759.0 758
  285.03915 697.0 696
  286.03311 25.0 25
  286.04553 96.0 96
  287.04099 8.0 8
  431.09583 17.0 17
//