ACCESSION: MSBNK-RIKEN-PR307971
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$SMILES: COC1=C(O)C=CC(CC2COC(=O)C2CC2=CC(OC)=C(O)C=C2)=C1
CH$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
CH$LINK: INCHIKEY MATGKVZWFZHCLI-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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 5.9634
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 357.13436194783

PK$SPLASH: splash10-00di-2900000000-b15f3d4c3375060c3c28
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  55.01641 63.0 63
  57.03444 16.0 16
  65.0369 15.0 15
  83.01088 350.0 350
  84.0155 16.0 16
  93.03442 94.0 94
  106.03847 30.0 30
  107.04901 14.0 14
  108.02207 15.0 15
  115.0555 13.0 13
  121.03025 553.0 552
  122.03623 1000.0 999
  123.03804 91.0 91
  127.05832 16.0 16
  129.0336 28.0 28
  129.85979 16.0 16
  134.02843 16.0 16
  134.03392 28.0 28
  135.04645 13.0 13
  137.0526 19.0 19
  143.04976 33.0 33
  146.03345 13.0 13
  146.03925 19.0 19
  147.04358 80.0 80
  148.05331 37.0 37
  158.03665 16.0 16
  159.0462 81.0 81
  160.04581 14.0 14
  160.05365 18.0 18
  161.02644 17.0 17
  161.05977 151.0 151
  162.06625 13.0 13
  176.05173 21.0 21
  181.06445 16.0 16
  189.05177 16.0 16
  202.99631 15.0 15
  249.05478 17.0 17
  251.07251 15.0 15
//