ACCESSION: MSBNK-RIKEN-PR305633
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$SPLASH: splash10-0udj-0149500000-02258c3a46c5454318b6
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  107.01644 10.0 10
  109.02605 7.0 7
  135.00853 6.0 6
  148.00966 8.0 8
  151.00302 93.0 93
  152.00769 7.0 7
  163.00148 10.0 10
  178.99561 64.0 64
  185.05473 5.0 5
  187.03262 6.0 6
  187.0511 5.0 5
  192.00386 7.0 7
  193.0137 8.0 8
  199.03969 8.0 8
  203.03116 6.0 6
  206.0504 5.0 5
  211.03989 14.0 14
  226.03065 12.0 12
  227.03242 14.0 14
  227.03908 6.0 6
  231.02541 6.0 6
  239.03183 13.0 13
  242.02963 6.0 6
  243.02663 28.0 28
  243.03394 15.0 15
  244.02577 12.0 12
  245.04396 22.0 22
  254.02829 7.0 7
  254.04105 6.0 6
  255.02885 170.0 170
  256.03455 6.0 6
  256.0441 6.0 6
  257.0405 9.0 9
  266.01605 6.0 6
  271.02469 314.0 314
  272.00967 5.0 5
  272.02731 35.0 35
  273.03464 8.0 8
  273.04776 6.0 6
  274.04337 8.0 8
  283.02243 23.0 23
  285.04053 5.0 5
  299.01068 6.0 6
  300.02591 648.0 647
  300.05096 8.0 8
  300.22824 6.0 6
  301.03391 792.0 791
  302.03687 120.0 120
  303.034 28.0 28
  446.07837 8.0 8
  447.09418 1000.0 999
//