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MassBank Record: MSBNK-RIKEN-PR310991

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: MSBNK-RIKEN-PR310991
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-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$NAME: Flavone base + 4O, C-Pen, C-Hex
CH$COMPOUND_CLASS: Flavone C,C-glycosides
CH$FORMULA: C26H28O15
CH$EXACT_MASS: 580.495
CH$SMILES: O=C1C=C(OC=2C1=C(O)C(=C(O)C=2C3OC(CO)C(O)C(O)C3(O))C4OCC(O)C(O)C4(O))C=5C=CC(O)=C(O)C=5
CH$IUPAC: InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)16-20(35)15(25-22(37)17(32)11(31)6-39-25)19(34)14-10(30)4-12(40-24(14)16)7-1-2-8(28)9(29)3-7/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2
CH$LINK: INCHIKEY WYYFCTVKFALPQV-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 3.19
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 581.1509

PK$SPLASH: splash10-001i-0007790000-01ce055e8185b0597f60
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
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  414.10489 27.0 58
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  509.10239 16.0 34
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  527.12054 50.0 107
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  545.08331 23.0 49
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  545.13611 58.0 124
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  563.14581 65.0 139
  564.16296 19.0 41
  566.17657 22.0 47
  580.13068 27.0 58
  581.14893 466.0 999
//

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