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MassBank Record: PR309301

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: PR309301
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 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 3.18
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 579.1346

PK$SPLASH: splash10-004i-0006690000-46893d27ba9676547d26
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  187.04344 18.0 42
  217.04707 20.0 46
  285.0835 17.0 39
  312.05945 20.0 46
  312.07269 17.0 39
  313.07242 16.0 37
  313.08984 20.0 46
  323.10214 20.0 46
  339.04276 18.0 42
  339.05887 19.0 44
  341.07263 59.0 137
  369.06174 66.0 153
  369.07809 21.0 49
  370.07401 25.0 58
  371.06021 18.0 42
  371.07568 16.0 37
  399.05417 34.0 79
  399.07364 48.0 112
  400.07123 33.0 77
  401.07941 16.0 37
  411.06973 44.0 102
  413.08948 16.0 37
  429.08704 16.0 37
  443.07516 35.0 81
  453.06955 18.0 42
  472.11304 16.0 37
  475.08197 17.0 39
  475.10858 17.0 39
  489.10229 94.0 218
  489.12762 50.0 116
  490.09293 16.0 37
  490.11093 44.0 102
  501.09387 20.0 46
  519.11133 94.0 218
  544.10748 34.0 79
  579.13 430.0 999
//

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