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MassBank Record: MSBNK-RIKEN-PR311124

Biflavonoid-flavone base + 3MeO and flavone base + 3MeO; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR311124
RECORD_TITLE: Biflavonoid-flavone base + 3MeO and flavone base + 3MeO; 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$NAME: Biflavonoid-flavone base + 3MeO and flavone base + 3MeO
CH$COMPOUND_CLASS: Biflavonoids
CH$FORMULA: C40H34O10
CH$EXACT_MASS: 674.702
CH$SMILES: O=C1C(=COC2=CC(O)=CC(O)=C12)C3=CC=C(O)C(=C3)C(C=C(C)C)C=5C(O)=CC(O)=C4C(=O)C(=COC4=5)C6=CC=C(O)C(=C6)CC=C(C)C
CH$IUPAC: InChI=1S/C40H34O10/c1-19(2)5-6-23-12-21(7-9-29(23)42)28-18-50-40-35(32(45)16-33(46)37(40)39(28)48)26(11-20(3)4)25-13-22(8-10-30(25)43)27-17-49-34-15-24(41)14-31(44)36(34)38(27)47/h5,7-18,26,41-46H,6H2,1-4H3
CH$LINK: INCHIKEY HCKWMBTVENMFOU-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 8.22
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 675.2265

PK$SPLASH: splash10-000i-0011591000-038ab24b33dbf261788b
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  121.02483 37.0 32
  122.03091 17.0 15
  149.01857 22.0 19
  149.02861 19.0 17
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  323.10345 33.0 29
  335.08554 35.0 31
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  427.10797 20.0 18
  435.15646 18.0 16
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  481.21603 28.0 25
  482.12192 34.0 30
  482.14246 59.0 52
  492.2092 33.0 29
  497.15164 20.0 18
  509.17508 20.0 18
  509.21481 64.0 56
  510.19864 40.0 35
  536.02661 20.0 18
  537.1684 190.0 167
  537.20099 1138.0 999
  537.24927 21.0 18
  538.18793 180.0 158
  538.20306 386.0 339
  539.07202 23.0 20
  539.18555 20.0 18
  540.20361 19.0 17
  587.60938 26.0 23
  594.10339 18.0 16
  673.21497 18.0 16
  675.21716 342.0 300
  675.29425 27.0 24
//

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