ACCESSION: MSBNK-RIKEN-PR309037
RECORD_TITLE: Flavanone base + 3O, 1Prenyl; 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$NAME: Flavanone base + 3O, 1Prenyl
CH$COMPOUND_CLASS: Prenylated flavanones
CH$FORMULA: C₂₀H₂₀O₅
CH$EXACT_MASS: 340.375
CH$SMILES: O=C2C3=C(O)C=C(O)C=C3(OC(C1=CC=C(O)C(=C1)CC=C(C)C)C2)
CH$IUPAC: InChI=1S/C20H20O5/c1-11(2)3-4-12-7-13(5-6-15(12)22)18-10-17(24)20-16(23)8-14(21)9-19(20)25-18/h3,5-9,18,21-23H,4,10H2,1-2H3
CH$LINK: INCHIKEY CGKWSLSAYABZTL-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 8.12
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 339.1226

PK$SPLASH: splash10-000i-0907000000-ba15733551599303afd4
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  63.02525 18.0 5
  64.99835 18.0 5
  83.01202 20.0 6
  106.03938 46.0 14
  107.01151 293.0 89
  119.04877 30.0 9
  120.04967 18.0 5
  132.05765 428.0 130
  133.05954 52.0 16
  133.07132 30.0 9
  151.00281 1516.0 461
  152.00673 18.0 5
  161.09747 100.0 30
  162.10432 34.0 10
  165.02719 20.0 6
  167.01901 23.0 7
  177.01492 29.0 9
  177.02222 49.0 15
  178.03024 25.0 8
  187.11125 1088.0 331
  188.11055 61.0 19
  188.11754 62.0 19
  189.09181 22.0 7
  207.4449 25.0 8
  209.09634 20.0 6
  213.09438 20.0 6
  219.06258 18.0 5
  240.83092 19.0 6
  253.11678 23.0 7
  296.15219 21.0 6
  339.12256 3286.0 999
//