ACCESSION: MSBNK-RIKEN-PR309041
RECORD_TITLE: Flavanone base + 2O, 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$NAME: Flavanone base + 2O, 2Prenyl
CH$COMPOUND_CLASS: Prenylated flavanones
CH$FORMULA: C₂₅H₂₈O₄
CH$EXACT_MASS: 392.495
CH$SMILES: O=C2C=3C=CC(O)=C(C=3(OC(C1=CC=C(O)C(=C1)CC=C(C)C)C2))CC=C(C)C
CH$IUPAC: InChI=1S/C25H28O4/c1-15(2)5-7-17-13-18(8-11-21(17)26)24-14-23(28)20-10-12-22(27)19(25(20)29-24)9-6-16(3)4/h5-6,8,10-13,24,26-27H,7,9,14H2,1-4H3
CH$LINK: INCHIKEY CUFAXDWQDQQKFF-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 9.05
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 391.1896

PK$SPLASH: splash10-000f-0839000000-7f2039d71861a18f7e53
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  130.04214 24.0 12
  132.05576 228.0 113
  133.05925 18.0 9
  157.05824 19.0 9
  157.0641 18.0 9
  159.07327 48.0 24
  160.07541 27.0 13
  175.06631 30.0 15
  185.10719 19.0 9
  187.11057 1148.0 568
  187.13208 20.0 10
  187.76326 18.0 9
  188.10808 171.0 85
  188.12386 140.0 69
  197.25558 21.0 10
  199.56946 22.0 11
  202.58966 18.0 9
  203.06847 734.0 363
  203.10818 20.0 10
  204.07619 113.0 56
  273.32211 21.0 10
  306.20972 20.0 10
  328.2767 25.0 12
  389.15479 19.0 9
  391.19006 2019.0 999
//