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MassBank Record: PR309178

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

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

ACCESSION: PR309178
RECORD_TITLE: Flavone base + 3O, 2MeO, O-guaiacylglycerol-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$NAME: Flavone base + 3O, 2MeO, O-guaiacylglycerol-Hex
CH$COMPOUND_CLASS: Lignols
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 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 4.88
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 687.1948

PK$SPLASH: splash10-004i-0209063000-7099fe94edc1a5c3e46d
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  195.06699 85.0 515
  314.0463 36.0 218
  314.05911 16.0 97
  315.04724 27.0 163
  329.04446 16.0 97
  329.06509 165.0 999
  491.11578 18.0 109
  511.61713 32.0 194
  525.14667 86.0 521
  525.19159 16.0 97
  526.14032 16.0 97
  526.15912 35.0 212
  526.19666 16.0 97
  685.15363 16.0 97
  687.16595 24.0 145
  687.19366 57.0 345
//

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