ACCESSION: MSBNK-RIKEN-PR308737
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: Annotation level-1

CH$NAME: Matairesinol
CH$COMPOUND_CLASS: Lignols
CH$FORMULA: C₂₀H₂₂O₆
CH$EXACT_MASS: 358.39
CH$SMILES: COC1=CC(CC2COC(=O)C2CC2=CC=C(O)C(OC)=C2)=CC=C1O
CH$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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 5.96
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 357.13436

PK$SPLASH: splash10-0a4i-0319000000-8f66f67c5bb75850e66e
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
  59.01453 24.0 2
  83.01116 1391.0 105
  84.0108 63.0 5
  106.04034 28.0 2
  109.0269 30.0 2
  110.02818 25.0 2
  115.05175 20.0 2
  120.92599 18.0 1
  121.02741 410.0 31
  122.03477 1024.0 77
  123.04012 290.0 22
  123.04823 161.0 12
  124.0371 27.0 2
  124.04991 56.0 4
  129.03123 49.0 4
  134.03345 18.0 1
  135.03838 27.0 2
  136.05153 413.0 31
  136.6828 24.0 2
  137.05786 1174.0 88
  138.02757 18.0 1
  138.06128 124.0 9
  139.0649 20.0 2
  144.0621 20.0 2
  145.06631 18.0 1
  146.03444 22.0 2
  147.04402 481.0 36
  148.04573 18.0 1
  148.05087 25.0 2
  150.06683 19.0 1
  150.20372 24.0 2
  151.0742 28.0 2
  160.04694 32.0 2
  161.02174 42.0 3
  161.05885 134.0 10
  161.07643 21.0 2
  162.06117 129.0 10
  162.0692 270.0 20
  163.06821 21.0 2
  164.0663 23.0 2
  164.07259 32.0 2
  165.09445 19.0 1
  173.05957 28.0 2
  175.07166 77.0 6
  176.04167 58.0 4
  176.05066 23.0 2
  176.07906 24.0 2
  177.05789 53.0 4
  186.53532 33.0 2
  189.0504 20.0 2
  191.0639 36.0 3
  191.07697 72.0 5
  192.06454 22.0 2
  204.03529 59.0 4
  206.04428 18.0 1
  206.05634 47.0 4
  207.06503 21.0 2
  209.08005 343.0 26
  209.79967 18.0 1
  210.09145 37.0 3
  214.35913 18.0 1
  221.07994 667.0 50
  222.07828 45.0 3
  222.08835 77.0 6
  234.74155 20.0 2
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  236.09764 21.0 2
  250.95528 33.0 2
  254.09703 20.0 2
  266.09711 35.0 3
  269.11002 21.0 2
  269.70544 47.0 4
  273.73581 23.0 2
  281.10226 19.0 1
  281.12964 24.0 2
  283.09436 41.0 3
  288.15851 24.0 2
  295.1384 25.0 2
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  297.06326 24.0 2
  297.11475 20.0 2
  298.11966 128.0 10
  298.14526 18.0 1
  299.13141 21.0 2
  313.09177 27.0 2
  313.13324 212.0 16
  313.15097 37.0 3
  313.16391 19.0 1
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  314.13889 62.0 5
  314.1507 33.0 2
  322.74225 36.0 3
  342.07553 19.0 1
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  342.97205 24.0 2
  343.10965 46.0 3
  343.12256 103.0 8
  343.65308 19.0 1
  355.70392 18.0 1
  356.70135 18.0 1
  357.13168 13253.0 999
  357.18466 79.0 6
  357.328 18.0 1
//