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MassBank Record: MSBNK-RIKEN-PR304001

Matairesinol; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR304001
RECORD_TITLE: Matairesinol; 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$NAME: Matairesinol
CH$COMPOUND_CLASS: Dibenzylbutyrolactone lignans
CH$FORMULA: C20H22O6
CH$EXACT_MASS: 358.39
CH$SMILES: COC1=C(O)C=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC(OC)=C(O)C=C2)=C1
CH$IUPAC: InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1
CH$LINK: INCHIKEY MATGKVZWFZHCLI-LSDHHAIUSA-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 5.957433
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 359.1489149

PK$SPLASH: splash10-000i-0925000000-d4edec59becfc091a978
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  93.03094 5.0 5
  121.06631 7.0 7
  122.0156 6.0 6
  122.03687 36.0 36
  123.035 9.0 9
  131.04289 22.0 22
  131.05206 77.0 77
  132.05745 10.0 10
  137.03395 11.0 11
  137.05984 1000.0 999
  138.05658 20.0 20
  138.0643 79.0 79
  139.06401 19.0 19
  149.05641 10.0 10
  151.06557 6.0 6
  157.05736 5.0 5
  159.73776 6.0 6
  163.07477 74.0 74
  165.05476 15.0 15
  175.06071 8.0 8
  175.07599 16.0 16
  177.04936 10.0 10
  179.06972 28.0 28
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  201.08139 6.0 6
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  203.09146 6.0 6
  205.08466 9.0 9
  217.08298 13.0 13
  221.07137 8.0 8
  221.08437 8.0 8
  223.08838 20.0 20
  223.10027 43.0 43
  231.07133 9.0 9
  231.09196 15.0 15
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  248.07991 15.0 15
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  273.08182 6.0 6
  276.06982 6.0 6
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  291.09573 43.0 43
  291.10712 54.0 54
  292.10233 21.0 21
  295.12961 5.0 5
  305.11411 41.0 41
  306.11963 6.0 6
  309.11948 6.0 6
  323.12704 88.0 88
  324.13 14.0 14
  324.14786 6.0 6
  325.13699 15.0 15
  341.13889 309.0 309
  342.14478 90.0 90
  343.13809 9.0 9
  343.16193 6.0 6
  358.12781 7.0 7
  358.1391 9.0 9
  358.155 12.0 12
  359.14258 111.0 111
  359.15317 235.0 235
//

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