ACCESSION: MSBNK-RIKEN-PR304003
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$SPLASH: splash10-000i-0910000000-fd35a48a7f3f939eeb4e
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  103.04813 6.0 6
  103.05408 22.0 22
  104.06081 5.0 5
  122.03696 24.0 24
  123.04221 5.0 5
  131.04884 116.0 116
  132.04414 6.0 6
  132.05493 9.0 9
  137.02974 7.0 7
  137.05923 1000.0 999
  138.06271 104.0 104
  139.06548 11.0 11
  145.0594 11.0 11
  147.04356 10.0 10
  148.05066 8.0 8
  149.05798 14.0 14
  151.07471 22.0 22
  157.0663 18.0 18
  161.05577 11.0 11
  163.06685 12.0 12
  163.07892 14.0 14
  165.05466 8.0 8
  175.06911 9.0 9
  175.07979 17.0 17
  177.05641 15.0 15
  177.08345 8.0 8
  177.09389 7.0 7
  189.09218 11.0 11
  203.08533 29.0 29
  205.08493 7.0 7
  231.07053 12.0 12
  231.08841 34.0 34
  232.09154 9.0 9
  235.11775 7.0 7
  248.07825 10.0 10
  248.08846 8.0 8
  259.06653 9.0 9
  259.08163 7.0 7
  260.09335 7.0 7
  261.08264 9.0 9
  261.09412 6.0 6
  262.09146 5.0 5
  263.10641 37.0 37
  264.10226 6.0 6
  265.09534 6.0 6
  274.10236 10.0 10
  276.07303 6.0 6
  276.08975 8.0 8
  291.09943 44.0 44
  292.12073 8.0 8
  305.10788 5.0 5
//