ACCESSION: MSBNK-RIKEN-PR309346
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: Diprenylated 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 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 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 407.1853

PK$SPLASH: splash10-052b-0590300000-4d0bd1e437cf240c5bd6
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  106.03741 24.0 10
  106.04435 69.0 29
  108.02735 23.0 10
  113.5811 27.0 11
  130.04335 39.0 16
  131.04384 20.0 8
  132.02444 25.0 10
  132.03577 18.0 8
  137.43329 22.0 9
  145.03729 21.0 9
  146.03697 24.0 10
  150.03427 20.0 8
  158.0359 18.0 8
  161.09627 813.0 341
  162.09459 36.0 15
  162.10117 27.0 11
  163.04143 20.0 8
  164.04005 18.0 8
  164.04852 20.0 8
  175.06261 28.0 12
  176.092 21.0 9
  177.09082 347.0 146
  178.43002 22.0 9
  185.09494 485.0 203
  185.11258 19.0 8
  186.09145 39.0 16
  186.10045 22.0 9
  190.02818 18.0 8
  201.09093 628.0 263
  202.08359 19.0 8
  202.09937 24.0 10
  203.06886 21.0 9
  203.08479 20.0 8
  203.09229 19.0 8
  204.07401 37.0 16
  219.09944 82.0 34
  219.10934 42.0 18
  221.11058 20.0 8
  223.90158 20.0 8
  229.08643 398.0 167
  230.08606 38.0 16
  245.08136 2381.0 999
  246.07826 127.0 53
  246.08897 174.0 73
  247.07999 38.0 16
  407.1369 20.0 8
  407.18719 1511.0 634
  407.21515 20.0 8
//