ACCESSION: MSBNK-RIKEN-PR311074
RECORD_TITLE: Scoparone; 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-1

CH$NAME: Scoparone
CH$COMPOUND_CLASS: Coumarin and derivatives
CH$FORMULA: C₁₁H₁₀O₄
CH$EXACT_MASS: 206.197
CH$SMILES: O=C1OC2=CC(OC)=C(OC)C=C2(C=C1)
CH$IUPAC: InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3
CH$LINK: INCHIKEY GUAFOGOEJLSQBT-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 5
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 207.06519

PK$SPLASH: splash10-0a4i-0690000000-f776fc1e8e95763cf83d
PK$NUM_PEAK: 134
PK$PEAK: m/z int. rel.int.
  77.0415 57.0 2
  78.04695 48.0 2
  79.05471 136.0 6
  80.06174 24.0 1
  89.03924 95.0 4
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  105.0341 57.0 2
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  108.04594 18.0 1
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  109.05712 19.0 1
  117.02512 20.0 1
  117.03239 18.0 1
  117.52409 28.0 1
  118.03449 17.0 1
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  119.04548 46.0 2
  119.05031 109.0 5
  119.06172 18.0 1
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  121.05338 27.0 1
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  123.07719 24.0 1
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  129.03271 62.0 3
  131.6402 28.0 1
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  133.02527 35.0 2
  134.03395 123.0 5
  134.04343 19.0 1
  135.02798 58.0 3
  135.04492 437.0 19
  135.0536 68.0 3
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  191.034 1832.0 80
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  207.065 22831.0 999
  207.10616 428.0 19
//