ACCESSION: MSBNK-RIKEN-PR307966
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$SPLASH: splash10-00ei-3910000000-62d28603f41fbcd8780c
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
  55.01276 7.0 7
  55.0184 11.0 11
  71.01411 5.0 5
  83.0116 1000.0 999
  84.01395 45.0 45
  85.01627 31.0 31
  85.0224 7.0 7
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  93.035 15.0 15
  95.04978 6.0 6
  118.07021 5.0 5
  119.05022 5.0 5
  121.02762 270.0 270
  121.56721 7.0 7
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  122.03469 824.0 823
  123.04173 210.0 210
  124.04209 17.0 17
  124.04919 22.0 22
  129.03258 12.0 12
  135.045 18.0 18
  136.05078 239.0 239
  137.0587 499.0 499
  138.06197 19.0 19
  145.02603 14.0 14
  145.06467 7.0 7
  146.03542 22.0 22
  147.04298 212.0 212
  147.05911 7.0 7
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  149.05933 20.0 20
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  151.06523 8.0 8
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  153.49023 6.0 6
  157.08905 7.0 7
  159.04692 9.0 9
  160.05119 5.0 5
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  161.06056 102.0 102
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  163.06854 31.0 31
  165.08839 6.0 6
  173.05844 18.0 18
  175.0732 12.0 12
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  187.04321 6.0 6
  188.04837 8.0 8
  191.06715 6.0 6
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  205.04498 61.0 61
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  210.07587 6.0 6
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  221.07874 25.0 25
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//