ACCESSION: MSBNK-RIKEN-PR303997
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$SPLASH: splash10-000i-1910000000-621c8558e67c51b799b7
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
  63.30418 7.0 7
  66.04417 16.0 16
  77.03668 6.0 6
  77.77641 6.0 6
  79.05614 23.0 23
  81.00697 5.0 5
  81.06744 12.0 12
  91.05451 34.0 34
  94.01173 7.0 7
  94.03944 214.0 214
  94.57506 6.0 6
  94.66869 5.0 5
  95.0507 7.0 7
  102.04464 10.0 10
  103.05472 206.0 206
  104.06158 18.0 18
  105.0425 6.0 6
  105.06563 7.0 7
  105.07606 8.0 8
  107.04417 5.0 5
  107.05099 7.0 7
  108.02496 8.0 8
  108.04375 8.0 8
  109.04994 9.0 9
  115.05533 18.0 18
  116.05168 9.0 9
  117.03391 12.0 12
  117.06553 11.0 11
  117.07093 17.0 17
  118.04271 6.0 6
  118.05837 7.0 7
  118.08265 6.0 6
  121.06315 6.0 6
  122.00357 8.0 8
  122.03577 512.0 511
  123.0424 31.0 31
  128.06093 7.0 7
  129.06671 28.0 28
  130.04054 6.0 6
  131.04965 69.0 69
  131.0621 9.0 9
  132.05299 19.0 19
  132.06296 15.0 15
  133.06564 11.0 11
  135.04163 12.0 12
  136.05669 8.0 8
  136.74744 5.0 5
  137.05875 1000.0 999
  137.15198 7.0 7
  137.3559 6.0 6
  138.06258 118.0 118
  139.04453 6.0 6
  139.05206 6.0 6
  139.06015 5.0 5
  146.03391 8.0 8
  146.06549 5.0 5
  147.03964 15.0 15
  147.07135 5.0 5
  149.05737 21.0 21
  152.05733 9.0 9
  152.65948 10.0 10
  153.06227 6.0 6
  157.04474 7.0 7
  158.06664 6.0 6
  158.33733 7.0 7
  159.04169 6.0 6
  160.05389 24.0 24
  162.04083 9.0 9
  165.30759 12.0 12
  166.07199 5.0 5
  167.55174 10.0 10
  175.07771 7.0 7
  178.08737 10.0 10
  181.0679 15.0 15
  189.05048 11.0 11
  189.06848 6.0 6
  189.09093 10.0 10
  190.07756 6.0 6
  191.08385 15.0 15
  192.08569 5.0 5
  194.09848 9.0 9
  202.07088 12.0 12
  202.08276 46.0 46
  202.09201 11.0 11
  203.07893 29.0 29
  203.09062 47.0 47
  204.09071 7.0 7
  205.06999 15.0 15
  206.06607 5.0 5
  211.08121 6.0 6
  218.05707 7.0 7
  219.08014 30.0 30
  220.08199 6.0 6
  220.10327 6.0 6
  221.09209 12.0 12
  222.05959 6.0 6
  222.06819 6.0 6
  227.79855 5.0 5
  229.07094 7.0 7
  231.06432 14.0 14
  231.08113 33.0 33
  232.0213 11.0 11
  232.08997 7.0 7
  232.93852 5.0 5
  247.08981 12.0 12
  248.07881 24.0 24
  250.05412 6.0 6
  251.07701 6.0 6
  255.97894 6.0 6
  260.08627 5.0 5
  264.08032 6.0 6
  275.06534 6.0 6
//