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MassBank Record: PR310968

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

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

ACCESSION: PR310968
RECORD_TITLE: Flavone base + 3O, 2MeO, O-HexA-HexA; 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-3

CH$NAME: Flavone base + 3O, 2MeO, O-HexA-HexA
CH$COMPOUND_CLASS: Flavone O-glycosides
CH$FORMULA: C29H30O19
CH$EXACT_MASS: 682.54
CH$SMILES: O=C(O)C5OC(OC1=CC(O)=C2C(=O)C=C(OC2(=C1))C=3C=C(OC)C(O)=C(OC)C=3)C(OC4OC(C(=O)O)C(O)C(O)C4(O))C(O)C5(O)
CH$IUPAC: InChI=1S/C29H30O19/c1-42-14-3-8(4-15(43-2)17(14)32)12-7-11(31)16-10(30)5-9(6-13(16)45-12)44-29-25(21(36)20(35)24(47-29)27(40)41)48-28-22(37)18(33)19(34)23(46-28)26(38)39/h3-7,18-25,28-30,32-37H,1-2H3,(H,38,39)(H,40,41)
CH$LINK: INCHIKEY RDNMWJOGZVGRGW-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 3.96
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 683.1479

PK$SPLASH: splash10-001i-0009007000-2649e575cb1ab1be3fdf
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  273.21442 20.0 17
  305.15533 17.0 14
  315.13123 21.0 18
  331.08432 1183.0 999
  332.0882 234.0 198
  332.10638 65.0 55
  333.07001 21.0 18
  333.08395 80.0 68
  340.11679 16.0 14
  397.09256 17.0 14
  416.52274 22.0 19
  424.70773 18.0 15
  508.09705 18.0 15
  508.13226 36.0 30
  508.55255 26.0 22
  509.11816 24.0 20
  620.19049 21.0 18
  652.13043 22.0 19
  668.18671 20.0 17
  682.1828 20.0 17
  682.42487 29.0 24
  682.69031 16.0 14
  683.09387 39.0 33
  683.11462 82.0 69
  683.15027 1051.0 888
  683.19568 59.0 50
//

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