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MassBank Record: PR309302

Flavone base + 4O, C-Pen, C-Hex; LC-ESI-QTOF; MS2

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

ACCESSION: PR309302
RECORD_TITLE: Flavone base + 4O, C-Pen, C-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$NAME: Flavone base + 4O, C-Pen, C-Hex
CH$COMPOUND_CLASS: Flavone C,C-glycosides
CH$FORMULA: C26H28O15
CH$EXACT_MASS: 580.495
CH$SMILES: O=C1C=C(OC=2C1=C(O)C(=C(O)C=2C3OCC(O)C(O)C3(O))C4OC(CO)C(O)C(O)C4(O))C=5C=CC(O)=C(O)C=5
CH$IUPAC: InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)15-19(34)14-10(30)4-12(7-1-2-8(28)9(29)3-7)40-24(14)16(20(15)35)25-22(37)17(32)11(31)6-39-25/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2
CH$LINK: INCHIKEY XBGYTZHKGMCEGE-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 3.35
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 579.1354

PK$SPLASH: splash10-004i-0004490000-1883d50a204c6ba2a983
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  133.02768 22.0 9
  138.92258 19.0 8
  149.02538 16.0 7
  163.03835 16.0 7
  174.02275 35.0 15
  175.00121 65.0 27
  177.05563 25.0 10
  191.02937 16.0 7
  201.09575 16.0 7
  205.05147 20.0 8
  221.05975 17.0 7
  246.04713 20.0 8
  265.07846 20.0 8
  271.02585 17.0 7
  274.05899 16.0 7
  284.0715 54.0 23
  299.04691 16.0 7
  299.06116 34.0 14
  307.73099 16.0 7
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  311.0419 19.0 8
  312.06738 26.0 11
  313.02872 16.0 7
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  313.51892 29.0 12
  323.05966 19.0 8
  325.07315 16.0 7
  327.05557 16.0 7
  328.05206 38.0 16
  339.04178 20.0 8
  341.04974 17.0 7
  341.06674 47.0 20
  354.07501 17.0 7
  358.05981 21.0 9
  367.03821 20.0 8
  369.05756 228.0 95
  369.07367 166.0 70
  370.06015 128.0 54
  371.0679 30.0 13
  372.07455 22.0 9
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  381.07776 17.0 7
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  394.05444 16.0 7
  399.0704 322.0 135
  400.07608 102.0 43
  400.09866 18.0 8
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  412.03256 16.0 7
  412.08798 18.0 8
  417.07907 17.0 7
  429.06271 34.0 14
  429.08047 100.0 42
  431.09195 16.0 7
  436.0683 18.0 8
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  441.11002 24.0 10
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  459.08798 109.0 46
  460.09497 52.0 22
  460.97247 16.0 7
  461.09406 38.0 16
  462.28708 18.0 8
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  473.11905 16.0 7
  475.07816 21.0 9
  476.08667 19.0 8
  487.09982 20.0 8
  489.1066 268.0 112
  490.08191 24.0 10
  490.10843 37.0 15
  490.12897 16.0 7
  490.14713 16.0 7
  496.09689 30.0 13
  507.06561 17.0 7
  519.12482 17.0 7
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  520.12854 17.0 7
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  550.1546 37.0 15
  563.06049 18.0 8
  577.14734 17.0 7
  578.13629 52.0 22
  579.14044 2386.0 999
//

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