ACCESSION: MSBNK-RIKEN-PR303600
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: registered in RIKEN PlaSMA

CH$NAME: Scoparone
CH$COMPOUND_CLASS: Coumarins and derivatives
CH$FORMULA: C₁₁H₁₀O₄
CH$EXACT_MASS: 206.197
CH$SMILES: COC1=C(OC)C=C2C=CC(=O)OC2=C1
CH$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 5.000916
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 207.0651853

PK$SPLASH: splash10-0a4i-0590000000-69a9e11bb79082b728b1
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  79.05471 6.0 6
  91.05405 13.0 13
  107.04935 41.0 41
  108.05757 10.0 10
  121.06509 7.0 7
  134.03395 5.0 5
  135.04492 19.0 19
  136.05119 19.0 19
  146.03535 29.0 29
  147.04091 8.0 8
  148.05061 28.0 28
  151.07492 157.0 157
  152.07697 13.0 13
  162.02721 6.0 6
  163.0376 33.0 33
  163.04399 30.0 30
  164.04724 11.0 11
  179.06982 55.0 55
  191.02109 10.0 10
  191.034 80.0 80
  192.03983 63.0 63
  193.04262 6.0 6
  206.05849 28.0 28
  207.065 1000.0 999
  207.10616 19.0 19
//