ACCESSION: MSBNK-RIKEN-PR310757
RECORD_TITLE: Isoflavanone 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$NAME: Isoflavanone base + 3O, 1Prenyl
CH$COMPOUND_CLASS: Prenylated isoflavanones
CH$FORMULA: C₂₀H₂₀O₅
CH$EXACT_MASS: 340.375
CH$SMILES: O=C1C=3C=CC(O)=C(C=3(OCC1C=2C=CC(O)=CC=2(O)))CC=C(C)C
CH$IUPAC: InChI=1S/C20H20O5/c1-11(2)3-5-14-17(22)8-7-15-19(24)16(10-25-20(14)15)13-6-4-12(21)9-18(13)23/h3-4,6-9,16,21-23H,5,10H2,1-2H3
CH$LINK: INCHIKEY JIJYZALGIIQXKE-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 7.51
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 341.1382

PK$SPLASH: splash10-0a4i-0491000000-789149c6f7905b915b61
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  65.03509 47.0 19
  84.37495 18.0 7
  93.02437 18.0 7
  107.01571 21.0 9
  107.04514 20.0 8
  121.02794 751.0 307
  121.13411 27.0 11
  122.03404 45.0 18
  123.04071 54.0 22
  124.03982 18.0 7
  136.04898 22.0 9
  137.0197 21.0 9
  143.49541 18.0 7
  146.43585 23.0 9
  149.0219 376.0 154
  149.05475 33.0 14
  149.0985 18.0 7
  153.06308 24.0 10
  163.02856 37.0 15
  163.03796 93.0 38
  164.04448 43.0 18
  196.09366 18.0 7
  205.05292 19.0 8
  205.08513 2441.0 999
  206.0887 311.0 127
  206.97406 17.0 7
  207.08858 17.0 7
  207.58821 24.0 10
  215.50899 27.0 11
  284.06488 18.0 7
  285.05106 23.0 9
  285.06818 146.0 60
  285.08389 86.0 35
  286.08167 39.0 16
  317.34787 20.0 8
  326.86499 39.0 16
  341.1329 360.0 147
  341.14572 239.0 98
//