ACCESSION: MSBNK-RIKEN-PR310750
RECORD_TITLE: Dihydrostilbene 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$NAME: Dihydrostilbene base + 4O, 2Prenyl
CH$COMPOUND_CLASS: Prenylated stilbenes
CH$FORMULA: C₂₄H₃₀O₄
CH$EXACT_MASS: 382.5
CH$SMILES: OC=1C=CC(=CC=1(O))CCC=2C(=C(O)C=C(O)C=2CC=C(C)C)CC=C(C)C
CH$IUPAC: InChI=1S/C24H30O4/c1-15(2)5-9-19-18(11-7-17-8-12-21(25)24(28)13-17)20(10-6-16(3)4)23(27)14-22(19)26/h5-6,8,12-14,25-28H,7,9-11H2,1-4H3
CH$LINK: INCHIKEY QFAPONVNJTUMHF-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 8.65
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 383.2216

PK$SPLASH: splash10-001i-0429000000-a039f97b9880e62070e6
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  66.32741 20.0 46
  135.0463 27.0 63
  137.05305 38.0 88
  149.05849 74.0 172
  163.08865 20.0 46
  173.09804 42.0 98
  189.08429 19.0 44
  191.10272 114.0 265
  205.11827 25.0 58
  254.08371 17.0 39
  259.10199 20.0 46
  269.08783 21.0 49
  271.08731 24.0 56
  271.1041 74.0 172
  271.39014 25.0 58
  315.16229 19.0 44
  316.15671 29.0 67
  322.06894 22.0 51
  326.15076 23.0 53
  327.15363 108.0 251
  382.20978 29.0 67
  383.22662 430.0 999
//