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MassBank Record: PR310908

Flavonol base + 5O, O-Hex; LC-ESI-QTOF; MS2

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

ACCESSION: PR310908
RECORD_TITLE: Flavonol base + 5O, O-Hex; 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$NAME: Flavonol base + 5O, O-Hex
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C21H20O13
CH$EXACT_MASS: 480.378
CH$SMILES: O=C2C(O)=C(OC3=CC(OC1OC(CO)C(O)C(O)C1(O))=C(O)C(O)=C23)C=4C=CC(O)=C(O)C=4
CH$IUPAC: InChI=1S/C21H20O13/c22-5-11-14(26)17(29)19(31)21(34-11)33-10-4-9-12(15(27)13(10)25)16(28)18(30)20(32-9)6-1-2-7(23)8(24)3-6/h1-4,11,14,17,19,21-27,29-31H,5H2
CH$LINK: INCHIKEY IDTDRZPBDLMCLB-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 POSITIVE
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 3.72
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 481.0967

PK$SPLASH: splash10-014i-0009000000-9173848b5208396eeddb
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  81.03647 18.0 8
  97.02795 23.0 10
  111.00095 18.0 8
  127.03794 20.0 9
  153.02525 18.0 8
  153.0468 18.0 8
  154.02429 18.0 8
  165.01324 40.0 17
  165.02184 117.0 50
  176.47073 17.0 7
  177.05907 43.0 18
  187.0359 20.0 9
  199.03181 22.0 9
  255.03055 18.0 8
  261.04282 20.0 9
  273.03592 76.0 32
  291.0451 22.0 9
  301.0231 43.0 18
  319.04382 2349.0 999
  320.04242 294.0 125
  320.05554 315.0 134
  321.00098 17.0 7
  321.03317 18.0 8
  321.05072 120.0 51
  322.05225 20.0 9
  362.0379 18.0 8
  480.16885 17.0 7
  481.09644 99.0 42
//

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