ACCESSION: MSBNK-RIKEN-PR303994
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$SPLASH: splash10-000i-0925000000-88ec72335df20182b20f
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  81.07104 7.0 7
  91.0528 6.0 6
  94.04145 6.0 6
  103.0536 12.0 12
  121.06488 6.0 6
  122.03738 35.0 35
  123.03862 6.0 6
  131.04958 62.0 62
  132.05136 12.0 12
  137.02617 5.0 5
  137.05949 1000.0 999
  138.06201 83.0 83
  138.07111 13.0 13
  145.06262 17.0 17
  147.04085 11.0 11
  148.0473 9.0 9
  149.05942 12.0 12
  151.04427 10.0 10
  157.06543 8.0 8
  161.05775 7.0 7
  163.05995 5.0 5
  163.07292 86.0 86
  163.08372 13.0 13
  164.0818 11.0 11
  165.05284 13.0 13
  165.08253 5.0 5
  175.07649 10.0 10
  175.08386 9.0 9
  177.05241 14.0 14
  177.06065 8.0 8
  178.0587 9.0 9
  189.09322 7.0 7
  191.07425 16.0 16
  202.07939 6.0 6
  203.08194 17.0 17
  203.09354 10.0 10
  220.09032 7.0 7
  221.08112 13.0 13
  222.08049 9.0 9
  223.097 34.0 34
  231.07816 56.0 56
  235.09982 5.0 5
  245.09285 7.0 7
  248.08954 6.0 6
  253.08159 5.0 5
  259.0661 7.0 7
  259.07397 17.0 17
  263.10022 16.0 16
  263.11005 18.0 18
  264.10834 10.0 10
  276.06815 7.0 7
  291.10153 80.0 80
  292.0899 7.0 7
  292.1087 20.0 20
  293.10748 7.0 7
  297.14026 6.0 6
  305.11203 26.0 26
  305.1387 11.0 11
  306.12164 11.0 11
  323.13028 84.0 84
  324.13461 16.0 16
  325.1322 6.0 6
  341.09479 8.0 8
  341.1405 276.0 276
  342.12708 10.0 10
  342.14551 67.0 67
  343.15265 5.0 5
  358.14169 42.0 42
  359.11029 5.0 5
  359.15158 288.0 288
//