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MassBank Record: PR309284

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

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

ACCESSION: PR309284
RECORD_TITLE: Flavone base + 3O, 2MeO, O-Hex, O-HexA; 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$NAME: Flavone base + 3O, 2MeO, O-Hex, O-HexA
CH$COMPOUND_CLASS: Flavone O-glycosides
CH$FORMULA: C29H32O18
CH$EXACT_MASS: 668.557
CH$SMILES: COC1=CC(=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O)C1=CC(=O)C2=C(O1)C=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=C2O
CH$IUPAC: InChI=1S/C29H32O18/c1-41-15-3-9(4-16(42-2)25(15)46-29-23(37)20(34)19(33)17(8-30)45-29)13-7-12(32)18-11(31)5-10(6-14(18)44-13)43-28-24(38)21(35)22(36)26(47-28)27(39)40/h3-7,17,19-24,26,28-31,33-38H,8H2,1-2H3,(H,39,40)
CH$LINK: INCHIKEY RXBHGYDCENBXLU-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 4.05
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 667.1552

PK$SPLASH: splash10-016r-0009006000-695b968c607e3cfd1c42
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  299.03525 25.0 56
  310.229 27.0 61
  314.05304 79.0 178
  316.04871 18.0 40
  329.05579 170.0 382
  329.06763 339.0 763
  329.08914 17.0 38
  330.06317 65.0 146
  330.08844 18.0 40
  331.13141 21.0 47
  461.12222 16.0 36
  505.12137 24.0 54
  667.13501 121.0 272
  667.15192 444.0 999
//

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