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MassBank Record: PR309294

Flavone base + 3O, 1MeO, C-Hex-Hex; LC-ESI-QTOF; MS2

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

ACCESSION: PR309294
RECORD_TITLE: Flavone base + 3O, 1MeO, C-Hex-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-3

CH$NAME: Flavone base + 3O, 1MeO, C-Hex-Hex
CH$COMPOUND_CLASS: Flavone C-glycosides
CH$FORMULA: C28H32O16
CH$EXACT_MASS: 624.548
CH$SMILES: O=C1C=C(OC2=CC(O)=C(C(O)=C12)C4OC(CO)C(O)C(O)C4(OC3OC(CO)C(O)C(O)C3(O)))C=5C=CC(O)=C(OC)C=5
CH$IUPAC: InChI=1S/C28H32O16/c1-40-14-4-9(2-3-10(14)31)13-5-11(32)18-15(41-13)6-12(33)19(22(18)36)26-27(24(38)21(35)16(7-29)42-26)44-28-25(39)23(37)20(34)17(8-30)43-28/h2-6,16-17,20-21,23-31,33-39H,7-8H2,1H3
CH$LINK: INCHIKEY AQQFWSYLUDMDBP-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 3.84
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 623.1613

PK$SPLASH: splash10-00di-0002109000-928beb0cee1d40043e30
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  59.01197 26.0 8
  71.01521 28.0 8
  89.02335 81.0 24
  101.02437 66.0 20
  101.03106 16.0 5
  101.04436 25.0 8
  113.02319 79.0 24
  119.03143 71.0 21
  143.04008 16.0 5
  161.90533 16.0 5
  244.75378 23.0 7
  298.00589 16.0 5
  298.06622 19.0 6
  299.04929 18.0 5
  308.03235 105.0 32
  308.0423 30.0 9
  309.03116 94.0 28
  309.04861 37.0 11
  313.0032 21.0 6
  323.0527 375.0 113
  323.06796 81.0 24
  324.06088 98.0 29
  324.07611 17.0 5
  325.06531 16.0 5
  335.58252 17.0 5
  341.06073 17.0 5
  353.07217 57.0 17
  354.07382 36.0 11
  355.0928 20.0 6
  362.62112 20.0 6
  367.08115 17.0 5
  371.11832 20.0 6
  383.08783 16.0 5
  385.09506 16.0 5
  420.02451 17.0 5
  421.99594 17.0 5
  428.09378 17.0 5
  443.07553 118.0 35
  443.09976 436.0 131
  444.09387 30.0 9
  444.10443 17.0 5
  445.13156 24.0 7
  504.10834 47.0 14
  506.11356 26.0 8
  514.01245 16.0 5
  528.69818 16.0 5
  623.04468 20.0 6
  623.10364 17.0 5
  623.1615 3324.0 999
  623.3031 16.0 5
//

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