ACCESSION: MSBNK-RIKEN-PR309237
RECORD_TITLE: Quercetin 3-(6''-acetylglucoside); 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: Annotation level-1

CH$NAME: Quercetin 3-(6''-acetylglucoside)
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₂₃H₂₂O₁₃
CH$EXACT_MASS: 506.416
CH$SMILES: O=C(OCC4OC(OC=2C(=O)C3=C(O)C=C(O)C=C3(OC=2(C=1C=CC(O)=C(O)C=1)))C(O)C(O)C4(O))C
CH$IUPAC: InChI=1S/C23H22O13/c1-8(24)33-7-15-17(29)19(31)20(32)23(35-15)36-22-18(30)16-13(28)5-10(25)6-14(16)34-21(22)9-2-3-11(26)12(27)4-9/h2-6,15,17,19-20,23,25-29,31-32H,7H2,1H3
CH$LINK: INCHIKEY IGLUNMMNDNWZOA-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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 4.23
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 505.0978

PK$SPLASH: splash10-0pb9-0039080000-769761d5e2c0bfc77511
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  107.01199 22.0 6
  135.00595 21.0 6
  149.02867 25.0 7
  151.00537 66.0 18
  165.62785 19.0 5
  169.06679 20.0 5
  178.99808 115.0 31
  187.02383 20.0 5
  187.03415 18.0 5
  189.0556 25.0 7
  191.99277 18.0 5
  192.0105 20.0 5
  197.66434 21.0 6
  207.02318 18.0 5
  212.15323 18.0 5
  216.03665 21.0 6
  218.36624 18.0 5
  221.22882 25.0 7
  226.02554 25.0 7
  227.0356 22.0 6
  228.04927 19.0 5
  230.04503 23.0 6
  243.02242 18.0 5
  244.03 59.0 16
  253.03673 18.0 5
  254.02066 20.0 5
  255.03104 376.0 101
  256.03275 28.0 8
  271.02258 738.0 198
  271.54117 21.0 6
  272.02151 20.0 5
  272.04254 18.0 5
  273.02539 22.0 6
  273.03699 54.0 14
  283.00354 20.0 5
  283.02383 19.0 5
  291.9736 26.0 7
  297.04431 37.0 10
  300.02621 2386.0 641
  301.0318 1210.0 325
  301.05527 19.0 5
  302.01651 40.0 11
  302.03131 81.0 22
  302.04199 125.0 34
  303.0455 20.0 5
  304.04858 19.0 5
  311.1109 23.0 6
  313.05023 20.0 5
  341.00787 22.0 6
  341.0202 38.0 10
  342.03589 65.0 17
  343.04724 18.0 5
  354.03461 30.0 8
  382.49173 22.0 6
  383.87198 18.0 5
  463.08725 48.0 13
  463.10312 25.0 7
  464.1062 20.0 5
  503.08621 28.0 8
  503.10092 18.0 5
  504.09448 73.0 20
  505.09799 3721.0 999
//