ACCESSION: MSBNK-RIKEN-PR303605
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$SPLASH: splash10-0k96-0900000000-1a01b74a74967c70e7ba
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  65.03745 6.0 6
  68.995 12.0 12
  77.02824 6.0 6
  77.03785 48.0 48
  78.04661 30.0 30
  79.05174 19.0 19
  79.05672 15.0 15
  80.05817 25.0 25
  80.06485 16.0 16
  89.04036 45.0 45
  89.14365 5.0 5
  90.03905 15.0 15
  90.04619 87.0 87
  91.054 328.0 328
  92.0151 6.0 6
  92.05779 14.0 14
  94.0451 9.0 9
  94.83947 7.0 7
  95.08657 6.0 6
  102.04284 30.0 30
  102.04739 80.0 80
  103.05122 10.0 10
  104.01173 6.0 6
  105.03604 25.0 25
  106.03798 44.0 44
  106.04389 26.0 26
  107.03567 11.0 11
  107.04877 741.0 740
  108.02627 8.0 8
  108.043 11.0 11
  108.05633 175.0 175
  108.06766 5.0 5
  109.05908 18.0 18
  117.03247 78.0 78
  118.03757 40.0 40
  118.04373 75.0 75
  118.05369 5.0 5
  118.73928 10.0 10
  119.04754 84.0 84
  119.05867 6.0 6
  120.02139 8.0 8
  120.04607 6.0 6
  120.05015 15.0 15
  121.02547 39.0 39
  121.03255 8.0 8
  121.06512 146.0 146
  122.03627 5.0 5
  122.07011 17.0 17
  123.08331 9.0 9
  128.02406 8.0 8
  129.03838 8.0 8
  131.04387 6.0 6
  132.7081 6.0 6
  133.02792 150.0 150
  134.0351 134.0 134
  134.05984 7.0 7
  135.0416 151.0 151
  135.04924 105.0 105
  136.05067 194.0 194
  137.03056 5.0 5
  137.04956 19.0 19
  137.05933 16.0 16
  145.02928 145.0 145
  146.01422 9.0 9
  146.03722 447.0 447
  147.04396 138.0 138
  148.05098 205.0 205
  149.01122 8.0 8
  149.02217 11.0 11
  149.05312 12.0 12
  150.05594 9.0 9
  151.07553 966.0 965
  152.06728 14.0 14
  152.07877 109.0 109
  153.07805 10.0 10
  153.08435 18.0 18
  161.02441 14.0 14
  162.0287 76.0 76
  162.04144 21.0 21
  162.3454 6.0 6
  163.03876 678.0 677
  163.06708 5.0 5
  163.07637 8.0 8
  164.0424 103.0 103
  165.04068 7.0 7
  167.44089 10.0 10
  173.02184 36.0 36
  173.03429 8.0 8
  174.02997 13.0 13
  174.04199 11.0 11
  176.46802 5.0 5
  178.72433 7.0 7
  179.07204 41.0 41
  189.01163 8.0 8
  189.02386 8.0 8
  191.03415 1000.0 999
  192.03894 153.0 153
  193.04134 12.0 12
  193.04945 9.0 9
  207.06606 67.0 67
//