ACCESSION: MSBNK-RIKEN-PR305681
RECORD_TITLE: Quercetin-3-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$NAME: Quercetin-3-O-rhamnoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C₂₁H₂₀O₁₁
CH$EXACT_MASS: 448.38
CH$SMILES: CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3
CH$LINK: INCHIKEY OXGUCUVFOIWWQJ-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 4.3614
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 447.09328504783

PK$SPLASH: splash10-0udi-0389000000-71e9308813225c980f68
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  107.01278 24.0 24
  109.02579 11.0 11
  109.03137 6.0 6
  117.07935 5.0 5
  121.02609 26.0 26
  148.02422 9.0 9
  151.00235 292.0 292
  152.01314 17.0 17
  163.00095 41.0 41
  163.04663 5.0 5
  164.01241 9.0 9
  178.99771 160.0 160
  179.9984 15.0 15
  181.0056 10.0 10
  183.04913 6.0 6
  186.02664 6.0 6
  186.06685 6.0 6
  189.05672 7.0 7
  192.00371 7.0 7
  193.01471 9.0 9
  199.0376 5.0 5
  201.05583 9.0 9
  202.02193 7.0 7
  203.02951 8.0 8
  211.03467 25.0 25
  211.0455 12.0 12
  212.03908 6.0 6
  219.18454 7.0 7
  227.03435 22.0 22
  229.04527 12.0 12
  229.05225 6.0 6
  239.02795 9.0 9
  243.02637 33.0 33
  243.03864 15.0 15
  244.0359 19.0 19
  245.03236 9.0 9
  245.04659 28.0 28
  246.05441 9.0 9
  254.01801 10.0 10
  254.02731 10.0 10
  255.02824 327.0 327
  256.03082 85.0 85
  257.03085 19.0 19
  257.04788 6.0 6
  258.03989 10.0 10
  266.01895 6.0 6
  271.02539 569.0 568
  272.02951 80.0 80
  273.04013 56.0 56
  274.04025 6.0 6
  283.02505 56.0 56
  284.0293 7.0 7
  299.00504 7.0 7
  299.01764 11.0 11
  300.02582 1000.0 999
  301.03287 523.0 522
  302.03851 125.0 125
  303.03271 12.0 12
  303.04504 10.0 10
//