ACCESSION: MSBNK-RIKEN-PR310776
RECORD_TITLE: Chalcone base + 3O, 1Prenyl; 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$NAME: Chalcone base + 3O, 1Prenyl
CH$COMPOUND_CLASS: Prenylated chalcones
CH$FORMULA: C₂₀H₂₀O₄
CH$EXACT_MASS: 324.376
CH$SMILES: O=C(C=CC1=CC=C(O)C=C1)C=2C=CC(O)=C(C=2(O))CC=C(C)C
CH$IUPAC: InChI=1S/C20H20O4/c1-13(2)3-9-16-19(23)12-10-17(20(16)24)18(22)11-6-14-4-7-15(21)8-5-14/h3-8,10-12,21,23-24H,9H2,1-2H3
CH$LINK: INCHIKEY DUWPGRAKHMEPCM-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 8.93
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 325.1432

PK$SPLASH: splash10-002b-0944000000-4b0257a70abe689cbb89
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  58.33535 24.0 16
  119.04568 25.0 16
  120.05883 22.0 14
  121.02671 19.0 12
  131.01633 69.0 45
  148.99744 18.0 12
  149.02217 1519.0 999
  149.04073 20.0 13
  150.02942 83.0 55
  151.02576 17.0 11
  199.10214 20.0 13
  205.0742 23.0 15
  205.0864 39.0 26
  225.04796 20.0 13
  225.08797 25.0 16
  228.06267 18.0 12
  236.95264 17.0 11
  241.05009 18.0 12
  253.10118 28.0 18
  269.08023 539.0 354
  270.06677 20.0 13
  270.08868 78.0 51
  271.07938 17.0 11
  312.25793 28.0 18
  325.14001 794.0 522
  325.16544 69.0 45
  325.29462 20.0 13
//