ACCESSION: MSBNK-RIKEN-PR307962
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$SPLASH: splash10-00ei-2910000000-56ca8e76776a2aafc576
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  83.01162 1000.0 999
  84.01774 24.0 24
  84.74312 6.0 6
  85.01483 6.0 6
  93.03133 14.0 14
  103.0534 11.0 11
  105.0342 6.0 6
  105.06779 6.0 6
  107.04466 9.0 9
  109.02024 10.0 10
  121.02794 185.0 185
  122.03551 852.0 851
  123.04427 173.0 173
  124.04289 14.0 14
  127.12183 6.0 6
  129.03236 25.0 25
  132.05339 7.0 7
  133.06572 6.0 6
  134.03313 8.0 8
  135.03584 6.0 6
  135.04285 6.0 6
  136.05092 285.0 285
  137.05872 379.0 379
  137.07138 10.0 10
  138.05637 6.0 6
  138.06458 43.0 43
  139.02866 6.0 6
  144.05757 6.0 6
  146.03224 15.0 15
  147.03804 74.0 74
  147.04503 177.0 177
  148.0453 44.0 44
  148.28134 8.0 8
  149.05276 20.0 20
  149.06081 24.0 24
  150.06721 36.0 36
  151.07417 7.0 7
  152.05251 8.0 8
  159.04305 15.0 15
  159.08289 11.0 11
  160.04387 15.0 15
  160.05162 10.0 10
  161.01758 15.0 15
  161.05849 194.0 194
  162.06633 289.0 289
  163.0665 15.0 15
  163.07668 9.0 9
  163.08571 7.0 7
  164.07417 6.0 6
  173.05167 7.0 7
  175.08075 24.0 24
  176.03619 6.0 6
  176.04738 52.0 52
  177.08949 10.0 10
  178.02776 8.0 8
  188.04648 7.0 7
  191.07059 16.0 16
  195.06363 17.0 17
  200.08563 6.0 6
  204.03989 7.0 7
  205.04221 21.0 21
  205.05289 19.0 19
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  207.05829 12.0 12
  209.08243 55.0 55
  217.04768 9.0 9
  219.06746 21.0 21
  220.07864 6.0 6
  221.08072 32.0 32
  221.0955 6.0 6
  229.05968 9.0 9
  249.10724 9.0 9
  256.10431 6.0 6
  269.12039 8.0 8
  271.1492 9.0 9
  279.10144 17.0 17
  282.07816 9.0 9
  283.08856 39.0 39
  283.12222 9.0 9
  284.10516 8.0 8
  297.11108 9.0 9
  298.11292 15.0 15
  299.24716 8.0 8
  308.0976 6.0 6
  342.09958 18.0 18
  342.11218 33.0 33
  342.13486 9.0 9
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  357.16083 6.0 6
//