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MassBank Record: PR305672

Quercetin-3-O-glucosyl-6''-acetate; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR305672
RECORD_TITLE: Quercetin-3-O-glucosyl-6''-acetate; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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$NAME: Quercetin-3-O-glucosyl-6''-acetate
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C23H22O13
CH$EXACT_MASS: 506.416
CH$SMILES: CC(=O)OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O
CH$IUPAC: InChI=1S/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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 4.4452
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 505.09876434783

PK$SPLASH: splash10-0zfr-0059070000-5f9cbf51ee4875f013db
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  150.99771 31.0 31
  151.00357 25.0 25
  164.00119 7.0 7
  178.99026 13.0 13
  179.00377 13.0 13
  180.0024 8.0 8
  189.01727 7.0 7
  211.03578 16.0 16
  216.04674 10.0 10
  227.03059 12.0 12
  228.03903 7.0 7
  242.0231 12.0 12
  243.02286 13.0 13
  243.03429 31.0 31
  254.01833 22.0 22
  255.019 29.0 29
  255.03023 95.0 95
  256.03162 16.0 16
  256.0437 13.0 13
  271.02347 333.0 333
  272.01764 15.0 15
  272.02881 46.0 46
  273.03293 20.0 20
  283.02289 14.0 14
  300.02643 728.0 727
  301.0329 441.0 441
  302.02481 16.0 16
  302.04105 60.0 60
  303.03333 15.0 15
  353.08191 5.0 5
  402.48337 5.0 5
  463.07416 9.0 9
  463.09244 10.0 10
  464.0921 9.0 9
  503.08517 8.0 8
  504.08835 9.0 9
  505.09949 1000.0 999
  505.14221 9.0 9
//

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