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MassBank Record: PR310971

Flavone base + 3O, 2MeO, O-guaiacylglyceryl-Hex; LC-ESI-QTOF; MS2

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

ACCESSION: PR310971
RECORD_TITLE: Flavone base + 3O, 2MeO, O-guaiacylglyceryl-Hex; 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-3

CH$NAME: Flavone base + 3O, 2MeO, O-guaiacylglyceryl-Hex
CH$COMPOUND_CLASS: Flavone O-glycosides
CH$FORMULA: C33H36O16
CH$EXACT_MASS: 688.635
CH$SMILES: O=C1C=C(OC2=CC(O)=CC(O)=C12)C=5C=C(OC)C(OC(COC3OC(CO)C(O)C(O)C3(O))C(O)C=4C=CC(O)=C(OC)C=4)=C(OC)C=5
CH$IUPAC: InChI=1S/C33H36O16/c1-43-21-6-14(4-5-17(21)36)28(39)26(13-46-33-31(42)30(41)29(40)25(12-34)49-33)48-32-23(44-2)7-15(8-24(32)45-3)20-11-19(38)27-18(37)9-16(35)10-22(27)47-20/h4-11,25-26,28-31,33-37,39-42H,12-13H2,1-3H3
CH$LINK: INCHIKEY WTKUHKWWAMSHEE-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 4.57
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 689.2088

PK$SPLASH: splash10-003r-0009073000-56cd8bdda4e945151674
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  331.08109 466.0 999
  332.07361 71.0 152
  332.09256 65.0 139
  333.08344 18.0 39
  492.13995 22.0 47
  527.15063 383.0 821
  527.17255 35.0 75
  528.00378 22.0 47
  528.16974 75.0 161
  528.1955 23.0 49
  627.83398 29.0 62
  686.37958 16.0 34
  689.15942 31.0 66
  689.20209 151.0 324
//

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