ACCESSION: MSBNK-RIKEN-PR310770
RECORD_TITLE: Flavanole base + 3O, 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$NAME: Flavanole base + 3O, 2Prenyl
CH$COMPOUND_CLASS: Prenylated flavanones
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 10.21
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 409.2014

PK$SPLASH: splash10-0a4i-0725900000-a23cf44f81d4dbf27da0
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  65.0415 17.0 14
  109.06343 25.0 20
  110.02771 18.0 15
  121.03173 18.0 15
  131.00568 17.0 14
  131.01277 41.0 33
  136.45988 23.0 19
  148.56108 17.0 14
  149.02162 498.0 402
  149.03154 53.0 43
  150.02115 60.0 48
  150.03819 30.0 24
  151.02814 19.0 15
  151.04066 46.0 37
  157.06749 22.0 18
  161.01057 20.0 16
  176.03937 17.0 14
  177.03194 19.0 15
  177.05309 50.0 40
  178.07201 20.0 16
  187.03888 19.0 15
  187.07555 20.0 16
  188.07278 20.0 16
  203.07108 17.0 14
  205.08879 125.0 101
  205.11319 24.0 19
  206.12675 24.0 19
  211.07164 18.0 15
  211.0799 37.0 30
  227.07941 27.0 22
  246.59554 20.0 16
  255.20456 17.0 14
  265.07922 20.0 16
  292.0835 19.0 15
  296.10501 17.0 14
  302.4021 17.0 14
  307.14478 28.0 23
  312.63791 33.0 27
  317.09824 40.0 32
  317.13162 23.0 19
  334.10959 20.0 16
  335.11441 33.0 27
  335.12723 35.0 28
  335.14478 17.0 14
  336.12839 51.0 41
  336.1427 21.0 17
  353.13992 346.0 279
  354.11749 17.0 14
  354.13531 83.0 67
  354.14856 23.0 19
  407.17084 27.0 22
  409.15445 25.0 20
  409.20044 1237.0 999
  409.24585 36.0 29
//