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MassBank Record: MSBNK-RIKEN-PR303606

Scoparone; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR303606
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$SPLASH: splash10-0a4i-3900000000-39b97ef1600a8006bb3e
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  77.03919 309.0 309
  77.04696 31.0 31
  78.04163 26.0 26
  78.04993 68.0 68
  78.24968 29.0 29
  89.03056 56.0 56
  89.0386 182.0 182
  89.04532 31.0 31
  90.03673 37.0 37
  90.04559 225.0 225
  90.05276 40.0 40
  91.03123 32.0 32
  91.05423 62.0 62
  92.02803 39.0 39
  94.03432 46.0 46
  101.04018 51.0 51
  105.03654 117.0 117
  106.0387 71.0 71
  107.00536 28.0 28
  107.04869 1000.0 999
  108.04945 66.0 66
  108.05672 34.0 34
  117.02686 88.0 88
  118.04465 56.0 56
  119.04671 35.0 35
  121.02223 34.0 34
  121.02669 86.0 86
  124.61446 29.0 29
  133.02579 108.0 108
  134.03375 177.0 177
  134.0423 35.0 35
  135.03687 59.0 59
  135.04646 167.0 167
  136.05045 31.0 31
  145.02391 76.0 76
  145.03081 37.0 37
  146.03561 54.0 54
  147.02896 46.0 46
  148.03094 43.0 43
  148.05565 26.0 26
  151.07222 31.0 31
  152.08131 26.0 26
  162.01303 39.0 39
  164.03943 35.0 35
  173.02858 34.0 34
  175.03055 35.0 35
  178.02206 66.0 66
  191.02316 28.0 28
  191.03735 106.0 106
//

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