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MassBank Record: PR309244

Flavonol base + 4O, O-dHex, O-dHex; LC-ESI-QTOF; MS2

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

ACCESSION: PR309244
RECORD_TITLE: Flavonol base + 4O, O-dHex, O-dHex; 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: Annotation level-2

CH$NAME: Flavonol base + 4O, O-dHex, O-dHex
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C27H30O15
CH$EXACT_MASS: 594.522
CH$SMILES: O=C3C(OC1OC(C)C(O)C(O)C1(O))=C(OC=4C=C(OC2OC(C)C(O)C(O)C2(O))C=C(O)C3=4)C5=CC=C(O)C(O)=C5
CH$IUPAC: InChI=1S/C27H30O15/c1-8-17(31)20(34)22(36)26(38-8)40-11-6-14(30)16-15(7-11)41-24(10-3-4-12(28)13(29)5-10)25(19(16)33)42-27-23(37)21(35)18(32)9(2)39-27/h3-9,17-18,20-23,26-32,34-37H,1-2H3
CH$LINK: INCHIKEY GXLQUHPXGLZNGE-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 3.67
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 593.15119

PK$SPLASH: splash10-0002-0075900000-ba68eb88e84d0e0affee
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  147.00845 24.0 17
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  211.95203 30.0 22
  215.03352 24.0 17
  224.05168 19.0 14
  240.03766 22.0 16
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  255.03001 47.0 34
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  283.02692 577.0 419
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  284.03375 219.0 159
  285.03653 822.0 597
  286.03787 58.0 42
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  289.05798 20.0 15
  290.78946 20.0 15
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  421.09592 19.0 14
  430.0719 56.0 41
  430.09137 256.0 186
  431.09543 340.0 247
  432.10571 194.0 141
  433.1069 20.0 15
  445.08615 20.0 15
  446.061 37.0 27
  446.0921 444.0 322
  446.83621 18.0 13
  447.09131 1376.0 999
  448.09662 469.0 341
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  449.10263 77.0 56
  491.30502 18.0 13
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  528.56 22.0 16
  592.12463 57.0 41
//

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