ACCESSION: MSBNK-RIKEN-PR309029
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-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$NAME: Licodione base + 3O, 2Prenyl
CH$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 8.74
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 339.1223

PK$SPLASH: splash10-0002-0693000000-df740492dff7327f4d26
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  93.03341 39.0 39
  94.03375 22.0 22
  94.0397 18.0 18
  117.03613 136.0 136
  118.03345 19.0 19
  120.05315 18.0 18
  133.10306 18.0 18
  137.02589 18.0 18
  145.0226 20.0 20
  146.04048 19.0 19
  159.08603 20.0 20
  161.02309 246.0 246
  162.02507 70.0 70
  174.06808 21.0 21
  177.09085 234.0 234
  177.10719 18.0 18
  178.09451 88.0 88
  178.10716 19.0 19
  189.01387 41.0 41
  190.02716 23.0 23
  199.07286 18.0 18
  201.09361 262.0 262
  202.02498 22.0 22
  202.08322 21.0 21
  203.0659 19.0 19
  203.09056 20.0 20
  219.10416 43.0 43
  245.07956 1000.0 999
  245.27324 28.0 28
  246.07581 20.0 20
  246.08876 101.0 101
  309.11246 22.0 22
  339.12201 548.0 547
//