ACCESSION: MSBNK-RIKEN-PR310768
RECORD_TITLE: Isoflavanone base + 4O, 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$NAME: Isoflavanone base + 4O, 1Prenyl
CH$COMPOUND_CLASS: Prenylated flavanones
CH$FORMULA: C₂₀H₂₀O₆
CH$EXACT_MASS: 356.374
CH$SMILES: O=C1C3=C(O)C=C(O)C(=C3(OCC1C=2C=CC(O)=CC=2(O)))CC=C(C)C
CH$IUPAC: InChI=1S/C20H20O6/c1-10(2)3-5-13-16(23)8-17(24)18-19(25)14(9-26-20(13)18)12-6-4-11(21)7-15(12)22/h3-4,6-8,14,21-24H,5,9H2,1-2H3
CH$LINK: INCHIKEY MERHMOCEIBOOMA-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 7.04
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 357.1336

PK$SPLASH: splash10-066r-0907000000-9c4c4652a46d733c1f7d
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  58.7535 23.0 8
  68.99565 26.0 10
  69.00232 33.0 12
  97.02518 25.0 9
  99.01105 39.0 14
  119.50664 24.0 9
  123.00919 32.0 12
  123.0401 45.0 17
  123.05011 30.0 11
  124.01212 22.0 8
  124.04578 40.0 15
  135.04393 24.0 9
  137.01926 41.0 15
  137.02667 35.0 13
  137.05844 36.0 13
  147.00558 26.0 10
  163.02556 24.0 9
  163.03682 125.0 46
  164.03476 53.0 19
  164.04332 54.0 20
  165.00125 32.0 12
  165.01732 2717.0 999
  165.42343 21.0 8
  166.00821 17.0 6
  166.0228 359.0 132
  167.02249 20.0 7
  177.05734 34.0 13
  179.03012 40.0 15
  181.06242 20.0 7
  191.03091 40.0 15
  191.13908 19.0 7
  192.03879 44.0 16
  205.03619 20.0 7
  211.03169 20.0 7
  213.05042 20.0 7
  221.08252 60.0 22
  221.54359 23.0 8
  222.07253 29.0 11
  237.05771 18.0 7
  266.08633 17.0 6
  283.05524 66.0 24
  301.07123 726.0 267
  301.65289 22.0 8
  302.06827 41.0 15
  302.07889 54.0 20
  303.03137 29.0 11
  303.07541 17.0 6
  304.09442 23.0 8
  304.5235 17.0 6
  356.12335 20.0 7
  356.13876 17.0 6
  357.13345 2484.0 913
//