ACCESSION: MSBNK-RIKEN-PR304000
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$SPLASH: splash10-000i-1910000000-806d0e480d483397faa3
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  66.04382 8.0 8
  77.03693 16.0 16
  77.9943 10.0 10
  79.041 5.0 5
  79.0535 33.0 33
  81.06904 6.0 6
  91.05061 29.0 29
  91.05626 27.0 27
  92.05791 12.0 12
  93.06452 7.0 7
  93.97333 7.0 7
  94.03986 234.0 234
  95.04362 10.0 10
  102.04195 6.0 6
  103.04265 14.0 14
  103.0538 166.0 166
  104.05824 16.0 16
  106.03886 6.0 6
  107.04717 6.0 6
  108.02053 11.0 11
  108.0559 19.0 19
  109.06434 24.0 24
  115.0377 6.0 6
  115.0519 25.0 25
  117.03055 13.0 13
  117.04425 15.0 15
  117.06819 21.0 21
  118.04079 9.0 9
  119.04753 18.0 18
  121.06605 7.0 7
  122.03632 449.0 449
  122.62157 6.0 6
  123.03686 22.0 22
  123.4159 6.0 6
  124.04012 19.0 19
  127.04065 6.0 6
  127.05465 17.0 17
  128.05872 41.0 41
  128.06784 10.0 10
  129.07083 6.0 6
  130.03961 12.0 12
  131.04449 44.0 44
  131.05219 44.0 44
  131.06151 5.0 5
  132.05521 20.0 20
  133.05339 6.0 6
  137.05838 1000.0 999
  137.49937 5.0 5
  138.06108 39.0 39
  138.06622 17.0 17
  139.0619 12.0 12
  145.05693 16.0 16
  145.06544 6.0 6
  146.03578 10.0 10
  147.04181 18.0 18
  149.05766 17.0 17
  151.03751 8.0 8
  151.07333 6.0 6
  157.06543 13.0 13
  160.04634 6.0 6
  160.05742 31.0 31
  161.06219 6.0 6
  163.03986 7.0 7
  165.07175 12.0 12
  166.07545 7.0 7
  169.88779 7.0 7
  174.06862 8.0 8
  174.07681 6.0 6
  177.07765 7.0 7
  178.09288 7.0 7
  179.07239 9.0 9
  189.06723 20.0 20
  190.07503 15.0 15
  191.07899 12.0 12
  193.09955 17.0 17
  201.03847 7.0 7
  201.07657 12.0 12
  202.07181 71.0 71
  203.08417 33.0 33
  204.08305 20.0 20
  204.09215 20.0 20
  205.06531 18.0 18
  206.02097 6.0 6
  215.08987 6.0 6
  219.06662 12.0 12
  219.08098 5.0 5
  220.08578 12.0 12
  220.09557 8.0 8
  221.06186 7.0 7
  226.08636 6.0 6
  230.06213 11.0 11
  231.04935 6.0 6
  231.07841 37.0 37
  234.06677 6.0 6
  247.08052 17.0 17
  248.0829 16.0 16
  250.0368 6.0 6
  250.06583 6.0 6
  260.0791 6.0 6
  273.77808 6.0 6
  277.08603 5.0 5
//