ACCESSION: MSBNK-RIKEN-PR309028
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 7.53
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$SPLASH: splash10-0002-0491000000-bfa61acebf8849d7a2b4
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  93.0331 114.0 50
  93.03755 30.0 13
  107.04557 19.0 8
  108.01878 23.0 10
  117.03288 271.0 119
  132.01196 18.0 8
  132.01965 22.0 10
  133.02986 20.0 9
  133.10753 18.0 8
  137.02084 18.0 8
  145.01784 18.0 8
  145.02817 79.0 35
  145.03304 45.0 20
  146.03549 109.0 48
  147.03836 20.0 9
  157.09384 39.0 17
  158.03162 23.0 10
  159.0416 42.0 18
  159.08185 21.0 9
  160.08058 20.0 9
  161.01804 146.0 64
  161.02641 253.0 111
  162.02605 86.0 38
  163.02283 20.0 9
  164.03966 18.0 8
  175.11057 25.0 11
  177.09111 326.0 143
  178.09764 49.0 22
  189.01003 20.0 9
  189.02386 18.0 8
  199.07248 18.0 8
  201.01576 29.0 13
  201.08336 142.0 62
  201.08937 293.0 129
  201.09801 198.0 87
  202.09886 20.0 9
  203.06857 200.0 88
  210.73997 19.0 8
  217.08299 36.0 16
  219.09698 97.0 43
  219.11269 18.0 8
  220.08299 19.0 8
  221.08025 18.0 8
  245.0506 18.0 8
  245.07973 2272.0 999
  245.12434 21.0 9
  246.08231 339.0 149
  246.09598 27.0 12
  247.08861 19.0 8
  248.08157 20.0 9
  310.12033 18.0 8
  339.12137 612.0 269
//