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MassBank Record: PR309030

Licodione base + 3O, 2Prenyl; LC-ESI-QTOF; MS2

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

ACCESSION: PR309030
RECORD_TITLE: Licodione base + 3O, 2Prenyl; 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$NAME: Licodione base + 3O, 2Prenyl
CH$COMPOUND_CLASS: Prenylated licodiones
CH$FORMULA: C20H20O5
CH$EXACT_MASS: 340.375
CH$SMILES: O=C(C=C(O)C1=CC=C(O)C=C1)C=2C=C(C(O)=CC=2(O))CC=C(C)C
CH$IUPAC: InChI=1S/C20H20O5/c1-12(2)3-4-14-9-16(20(25)11-18(14)23)19(24)10-17(22)13-5-7-15(21)8-6-13/h3,5-11,21-23,25H,4H2,1-2H3
CH$LINK: INCHIKEY IXMVCKVQOAGJGJ-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 9.71
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 339.1208

PK$SPLASH: splash10-0002-0982000000-2c8b6b01493c57445c2d
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  107.05492 18.0 147
  117.03797 18.0 147
  134.03528 20.0 164
  161.01877 27.0 221
  161.02589 24.0 197
  177.0963 18.0 147
  179.05664 26.0 213
  190.02148 20.0 164
  201.08925 32.0 262
  245.07953 122.0 999
  339.13678 21.0 172
  339.20651 26.0 213
//

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