ACCESSION: MSBNK-RIKEN-PR305643
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$SPLASH: splash10-0udi-0279000000-a51ff31ffb1cb7d53733
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  108.02031 5.0 5
  109.03078 8.0 8
  121.02737 23.0 23
  135.00833 10.0 10
  151.00177 209.0 209
  152.00389 16.0 16
  163.00087 66.0 66
  164.00797 10.0 10
  165.01622 5.0 5
  178.99637 127.0 127
  179.99889 7.0 7
  193.00641 9.0 9
  193.01526 7.0 7
  200.04657 7.0 7
  201.05563 8.0 8
  203.03369 6.0 6
  211.03925 24.0 24
  226.0249 11.0 11
  227.03854 28.0 28
  229.04385 16.0 16
  229.05453 11.0 11
  239.03357 18.0 18
  241.01305 7.0 7
  243.03081 61.0 61
  244.02068 7.0 7
  244.03502 11.0 11
  245.04628 20.0 20
  246.0461 5.0 5
  246.05496 7.0 7
  254.00951 7.0 7
  254.02167 26.0 26
  255.02902 293.0 293
  256.02789 64.0 64
  257.04913 6.0 6
  271.02438 524.0 523
  272.02972 115.0 115
  273.03137 34.0 34
  273.04895 8.0 8
  274.03278 5.0 5
  274.04919 7.0 7
  283.01239 8.0 8
  283.02551 14.0 14
  284.03818 11.0 11
  299.01321 8.0 8
  299.02466 7.0 7
  300.02649 1000.0 999
  301.03192 576.0 575
  302.03711 87.0 87
  302.06284 6.0 6
  303.04095 6.0 6
//