ACCESSION: MSBNK-RIKEN-PR310749
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 7.84
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 383.2219

PK$SPLASH: splash10-003r-0349000000-e0b9300247117ef3c792
PK$NUM_PEAK: 132
PK$PEAK: m/z int. rel.int.
  62.22761 19.0 7
  69.05843 25.0 9
  69.0672 160.0 57
  69.07392 79.0 28
  75.06743 18.0 6
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  123.07489 22.0 8
  124.04428 61.0 22
  131.03839 21.0 8
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  134.05701 18.0 6
  135.04469 84.0 30
  137.02859 25.0 9
  137.06035 649.0 232
  138.05724 43.0 15
  139.03683 17.0 6
  139.06522 21.0 8
  147.0513 17.0 6
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  149.05756 41.0 15
  150.05843 18.0 6
  152.07623 18.0 6
  152.08333 34.0 12
  153.07457 17.0 6
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  161.06488 24.0 9
  162.06114 19.0 7
  162.52649 20.0 7
  163.07785 51.0 18
  166.09277 20.0 7
  173.0961 18.0 6
  177.08778 20.0 7
  180.08664 40.0 14
  187.11327 24.0 9
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  189.09044 39.0 14
  190.08862 18.0 6
  191.10648 64.0 23
  191.11746 35.0 13
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  194.13019 21.0 8
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  198.09824 22.0 8
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  203.10559 110.0 39
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  325.16211 21.0 8
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  327.09842 19.0 7
  327.11307 51.0 18
  327.16071 1868.0 669
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  383.2233 2791.0 999
//