ACCESSION: MSBNK-RIKEN-PR310771
RECORD_TITLE: Flavanone base + 4O, 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$NAME: Flavanone base + 4O, 2Prenyl
CH$COMPOUND_CLASS: Prenylated flavanones
CH$FORMULA: C₂₅H₂₈O₆
CH$EXACT_MASS: 424.493
CH$SMILES: O=C2C3=C(O)C=C(O)C(=C3(OC(C1=CC(O)=C(O)C(=C1)CC=C(C)C)C2))CC=C(C)C
CH$IUPAC: InChI=1S/C25H28O6/c1-13(2)5-7-15-9-16(10-21(29)24(15)30)22-12-20(28)23-19(27)11-18(26)17(25(23)31-22)8-6-14(3)4/h5-6,9-11,22,26-27,29-30H,7-8,12H2,1-4H3
CH$LINK: INCHIKEY HCBKENVWCDLQOA-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 POSITIVE
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 9.09
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 425.1966

PK$SPLASH: splash10-016r-0924500000-dc5795c5eaec68b4c4d3
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  69.0692 25.0 32
  123.00761 20.0 26
  123.04355 18.0 23
  137.0213 21.0 27
  139.03998 26.0 33
  141.07077 23.0 30
  157.07426 23.0 30
  158.01302 18.0 23
  163.02368 17.0 22
  165.01839 745.0 958
  166.02545 160.0 206
  167.02419 17.0 22
  167.0428 34.0 44
  167.09036 17.0 22
  168.83827 17.0 22
  171.07629 17.0 22
  171.08498 21.0 27
  177.08662 18.0 23
  183.0824 18.0 23
  191.03362 17.0 22
  191.04263 23.0 30
  191.09949 18.0 23
  193.04984 17.0 22
  193.05641 53.0 68
  205.11873 20.0 26
  221.07475 34.0 44
  221.08736 22.0 28
  225.08157 25.0 32
  229.08386 24.0 31
  231.0943 18.0 23
  241.05534 20.0 26
  247.10022 25.0 32
  247.11096 29.0 37
  248.09807 24.0 31
  257.09354 17.0 22
  295.05249 17.0 22
  295.0806 47.0 60
  298.66248 17.0 22
  301.10757 21.0 27
  327.11218 17.0 22
  335.31143 25.0 32
  351.11304 43.0 55
  351.15335 33.0 42
  364.14636 32.0 41
  369.10275 25.0 32
  369.12732 332.0 427
  369.14325 83.0 107
  370.08331 21.0 27
  370.12094 29.0 37
  370.13818 66.0 85
  384.13498 24.0 31
  425.17538 77.0 99
  425.19595 777.0 999
  425.23871 25.0 32
//