ACCESSION: MSBNK-RIKEN-PR310754
RECORD_TITLE: Licodione base + 2Prenyl; 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$NAME: Licodione base + 2Prenyl
CH$COMPOUND_CLASS: Prenylated licodiones
CH$FORMULA: C₂₅H₂₈O₅
CH$EXACT_MASS: 408.494
CH$SMILES: O=C(C=C(O)C=1C=CC(O)=C(C=1)CC=C(C)C)C=2C=C(C(O)=CC=2(O))CC=C(C)C
CH$IUPAC: InChI=1S/C25H28O5/c1-15(2)5-7-17-11-18(9-10-21(17)26)22(27)13-24(29)20-12-19(8-6-16(3)4)23(28)14-25(20)30/h5-6,9-14,26-28,30H,7-8H2,1-4H3
CH$LINK: INCHIKEY FFPFIAFZJXSGDK-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 10.36
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 409.2008

PK$SPLASH: splash10-0a4r-0950400000-04b9bce2517d17cd5297
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  72.04008 20.0 6
  77.03735 40.0 12
  105.03645 29.0 9
  107.01252 21.0 6
  111.01785 25.0 8
  113.48559 30.0 9
  121.01689 27.0 8
  121.0247 21.0 6
  121.03143 52.0 16
  128.93619 17.0 5
  131.08299 20.0 6
  133.02863 696.0 212
  134.01529 27.0 8
  134.0302 20.0 6
  135.03252 25.0 8
  139.25246 22.0 7
  147.04109 17.0 5
  147.04857 20.0 6
  147.07843 17.0 5
  147.08562 20.0 6
  149.02264 904.0 275
  149.05725 18.0 5
  150.0175 26.0 8
  150.02873 41.0 12
  151.04056 17.0 5
  155.31795 17.0 5
  157.06464 40.0 12
  171.07381 17.0 5
  172.07903 21.0 6
  172.90117 17.0 5
  175.0293 38.0 12
  175.04041 121.0 37
  176.04459 17.0 5
  187.06958 19.0 6
  189.09004 3283.0 999
  190.0354 20.0 6
  190.09491 323.0 98
  191.10741 17.0 5
  204.1105 17.0 5
  205.0648 60.0 18
  205.08696 2760.0 840
  205.12318 17.0 5
  206.08929 780.0 237
  206.35287 24.0 7
  207.09094 106.0 32
  207.37997 20.0 6
  212.28871 19.0 6
  231.09346 50.0 15
  231.11389 19.0 6
  232.11043 19.0 6
  233.11018 18.0 5
  247.10049 27.0 8
  251.20024 41.0 12
  253.27357 18.0 5
  290.18805 18.0 5
  329.36041 18.0 5
  330.47241 37.0 11
  341.14355 39.0 12
  342.14197 21.0 6
  353.12067 39.0 12
  353.14832 121.0 37
  354.14023 25.0 8
  355.62927 18.0 5
  409.15179 21.0 6
  409.19983 2810.0 855
//