ACCESSION: MSBNK-RIKEN-PR310774
RECORD_TITLE: Dihydroflavonol + 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$NAME: Dihydroflavonol + 2O, 2Prenyl
CH$COMPOUND_CLASS: Prenylated dihydroflavonols
CH$FORMULA: C₂₅H₂₈O₅
CH$EXACT_MASS: 408.494
CH$SMILES: O=C2C=3C=CC(O)=C(C=3(OC(C1=CC=C(O)C(=C1)CC=C(C)C)C2(O)))CC=C(C)C
CH$IUPAC: InChI=1S/C25H28O5/c1-14(2)5-7-16-13-17(8-11-20(16)26)24-23(29)22(28)19-10-12-21(27)18(25(19)30-24)9-6-15(3)4/h5-6,8,10-13,23-24,26-27,29H,7,9H2,1-4H3
CH$LINK: INCHIKEY LAQLCZKPJGMFRM-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 8.69
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 409.2029

PK$SPLASH: splash10-0a4i-0598800000-84a4c531b1519d651901
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  73.25356 18.0 94
  149.01338 35.0 183
  149.02515 80.0 418
  175.03432 28.0 146
  177.05466 27.0 141
  189.08232 20.0 105
  197.06099 21.0 110
  207.08049 22.0 115
  207.09293 27.0 141
  213.05258 18.0 94
  215.06581 26.0 136
  229.08797 20.0 105
  255.0033 27.0 141
  255.06688 18.0 94
  259.35278 18.0 94
  266.04663 17.0 89
  267.07266 37.0 194
  270.55368 21.0 110
  279.07181 23.0 120
  279.17468 19.0 99
  283.0726 19.0 99
  286.11011 17.0 89
  294.2142 17.0 89
  307.13956 19.0 99
  321.07605 17.0 89
  323.11398 23.0 120
  323.13092 37.0 194
  335.08194 17.0 89
  335.11542 17.0 89
  353.12167 24.0 126
  353.14468 17.0 89
  355.1387 28.0 146
  368.10062 19.0 99
  369.03156 30.0 157
  380.2001 23.0 120
  391.19418 43.0 225
  408.21686 20.0 105
  409.17062 29.0 152
  409.18967 80.0 418
  409.20636 191.0 999
//