ACCESSION: MSBNK-RIKEN-PR305662
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$SPLASH: splash10-0udi-0379000000-252a544bfbfbfd2b9c82
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  107.01154 24.0 24
  109.03032 7.0 7
  121.02602 8.0 8
  122.03412 7.0 7
  135.00517 11.0 11
  149.02 16.0 16
  151.0038 278.0 278
  152.0009 11.0 11
  152.00877 6.0 6
  153.00233 10.0 10
  161.02454 5.0 5
  163.00424 55.0 55
  167.04532 8.0 8
  178.99895 131.0 131
  180.00343 19.0 19
  185.05927 6.0 6
  187.04199 7.0 7
  189.01242 7.0 7
  190.99921 15.0 15
  193.01451 7.0 7
  199.05353 7.0 7
  205.052 7.0 7
  211.03702 15.0 15
  211.05281 6.0 6
  212.03886 10.0 10
  215.02008 5.0 5
  226.02121 9.0 9
  227.02921 6.0 6
  227.04004 16.0 16
  228.04189 12.0 12
  229.05368 20.0 20
  239.02794 12.0 12
  239.0416 10.0 10
  240.04149 6.0 6
  242.01572 6.0 6
  243.01643 6.0 6
  243.03032 22.0 22
  244.0323 17.0 17
  244.04913 8.0 8
  245.03729 29.0 29
  245.05147 10.0 10
  254.01895 10.0 10
  254.03049 7.0 7
  255.03026 333.0 333
  256.02579 22.0 22
  256.03888 38.0 38
  257.03723 15.0 15
  271.02493 596.0 595
  272.02911 84.0 84
  273.01752 10.0 10
  273.03278 38.0 38
  273.04501 24.0 24
  274.02884 6.0 6
  274.0401 9.0 9
  283.02405 22.0 22
  283.03647 9.0 9
  284.02939 9.0 9
  285.04333 6.0 6
  299.01648 31.0 31
  300.02615 1000.0 999
  301.03326 568.0 567
  301.06485 6.0 6
  302.02597 28.0 28
  302.03909 71.0 71
  303.03604 17.0 17
  326.314 8.0 8
//