ACCESSION: MSBNK-RIKEN-PR303602
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$SPLASH: splash10-0f6x-0900000000-562170701f98f3c5cfa5
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
  74.02723 5.0 5
  77.03658 38.0 38
  77.04082 34.0 34
  78.04004 10.0 10
  78.04692 28.0 28
  79.05534 29.0 29
  80.061 16.0 16
  88.88855 13.0 13
  89.03562 31.0 31
  89.04507 8.0 8
  90.02974 7.0 7
  90.04606 138.0 138
  91.05437 270.0 270
  92.05391 6.0 6
  93.0284 10.0 10
  102.04774 90.0 90
  103.05542 8.0 8
  105.03134 43.0 43
  106.03975 92.0 92
  106.04839 11.0 11
  106.97023 7.0 7
  107.03445 21.0 21
  107.04931 689.0 688
  107.89333 8.0 8
  108.05611 177.0 177
  109.05794 14.0 14
  117.03389 57.0 57
  118.0377 103.0 103
  118.04335 93.0 93
  118.96959 6.0 6
  119.04726 126.0 126
  119.2072 5.0 5
  120.05927 9.0 9
  121.02364 26.0 26
  121.0354 17.0 17
  121.06403 112.0 112
  122.0401 5.0 5
  123.0778 5.0 5
  129.02927 14.0 14
  129.03458 7.0 7
  129.242 5.0 5
  133.02632 115.0 115
  133.03671 12.0 12
  134.0269 7.0 7
  134.03648 62.0 62
  134.04889 5.0 5
  134.75795 7.0 7
  135.02628 10.0 10
  135.04317 315.0 315
  136.05174 198.0 198
  137.05429 19.0 19
  137.05933 12.0 12
  145.00746 6.0 6
  145.02728 103.0 103
  145.03941 8.0 8
  145.9949 5.0 5
  146.03545 391.0 391
  147.03384 48.0 48
  147.04381 115.0 115
  147.06635 6.0 6
  148.0307 5.0 5
  148.05127 195.0 195
  149.02628 12.0 12
  149.05528 22.0 22
  150.89565 6.0 6
  151.07568 1000.0 999
  151.79993 5.0 5
  152.05817 9.0 9
  152.07678 82.0 82
  153.0699 6.0 6
  161.01717 9.0 9
  162.02235 20.0 20
  162.03157 65.0 65
  163.03986 647.0 646
  163.08243 7.0 7
  164.03912 63.0 63
  164.04843 30.0 30
  165.04189 9.0 9
  165.05637 5.0 5
  165.24777 8.0 8
  173.02164 39.0 39
  173.03256 12.0 12
  174.03009 68.0 68
  175.02821 6.0 6
  175.04297 25.0 25
  179.06923 40.0 40
  179.08002 16.0 16
  180.07266 8.0 8
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  189.02721 5.0 5
  190.99358 5.0 5
  191.00676 9.0 9
  191.03419 915.0 914
  192.03748 214.0 214
  207.06299 64.0 64
//