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MassBank Record: PR309381

Biflavonoid-flavone base + 3O and flavanone base + 2O + 1MeO; LC-ESI-QTOF; MS2

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

ACCESSION: PR309381
RECORD_TITLE: Biflavonoid-flavone base + 3O and flavanone base + 2O + 1MeO; 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$NAME: Biflavonoid-flavone base + 3O and flavanone base + 2O + 1MeO
CH$COMPOUND_CLASS: Biflavonoids
CH$FORMULA: C31H22O10
CH$EXACT_MASS: 554.507
CH$SMILES: O=C1C=C(OC2=C1C(O)=CC(O)=C2C3=CC(=CC=C3(O))C4OC=5C=C(OC)C=C(O)C=5(C(=O)C4))C6=CC=C(O)C=C6
CH$IUPAC: InChI=1S/C31H22O10/c1-39-17-9-20(34)29-23(37)12-26(40-27(29)10-17)15-4-7-19(33)18(8-15)28-21(35)11-22(36)30-24(38)13-25(41-31(28)30)14-2-5-16(32)6-3-14/h2-11,13,26,32-36H,12H2,1H3
CH$LINK: INCHIKEY XMFILYNCNQOLOA-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 5.59
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 553.1122

PK$SPLASH: splash10-0uxs-0095540000-f806728eb5efd7d8b666
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  226.05693 21.0 148
  239.02707 20.0 141
  281.05637 18.0 127
  282.02451 20.0 141
  282.03885 20.0 141
  282.05872 20.0 141
  297.03058 130.0 915
  297.07706 24.0 169
  298.03415 20.0 141
  307.0256 59.0 415
  313.07632 20.0 141
  325.03299 20.0 141
  339.05634 47.0 331
  341.07883 18.0 127
  402.07578 22.0 155
  403.07443 25.0 176
  417.08356 39.0 274
  417.09775 35.0 246
  419.12158 27.0 190
  443.07474 23.0 162
  553.09369 18.0 127
  553.11804 142.0 999
//

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