ACCESSION: MSBNK-RIKEN-PR307975
RECORD_TITLE: Secoisolariciresinol; 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$NAME: Secoisolariciresinol
CH$COMPOUND_CLASS: Dibenzylbutanediol lignans
CH$FORMULA: C₂₀H₂₆O₆
CH$EXACT_MASS: 362.422
CH$SMILES: COC1=C(O)C=CC(CC(CO)C(CO)CC2=CC(OC)=C(O)C=C2)=C1
CH$IUPAC: InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3
CH$LINK: INCHIKEY PUETUDUXMCLALY-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 4.77005
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 361.16566214783

PK$SPLASH: splash10-00xr-0900000000-7d6f0db74253976682c3
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  85.02833 7.0 7
  108.01846 11.0 11
  109.02818 87.0 87
  110.03298 15.0 15
  110.03975 8.0 8
  111.03452 10.0 10
  116.38759 5.0 5
  121.02827 395.0 395
  122.03625 637.0 636
  123.04049 118.0 118
  124.04298 9.0 9
  124.85297 5.0 5
  129.03189 45.0 45
  129.04095 7.0 7
  130.03729 9.0 9
  131.04794 7.0 7
  135.04303 39.0 39
  136.05167 95.0 95
  136.76614 6.0 6
  137.05589 39.0 39
  137.06641 5.0 5
  138.30438 7.0 7
  145.06264 7.0 7
  146.03377 40.0 40
  147.0434 227.0 227
  148.04768 75.0 75
  149.05954 46.0 46
  152.77727 6.0 6
  161.05937 99.0 99
  162.06418 35.0 35
  162.07202 18.0 18
  163.04012 6.0 6
  164.04546 22.0 22
  164.76208 5.0 5
  165.05414 1000.0 999
  166.05801 91.0 91
  167.05667 17.0 17
  173.05663 13.0 13
  174.05963 10.0 10
  175.07516 25.0 25
  176.08051 21.0 21
  177.05611 9.0 9
  178.06544 75.0 75
  179.04927 9.0 9
  179.07004 315.0 315
  180.07452 56.0 56
  189.0793 7.0 7
  190.06119 7.0 7
  191.07169 17.0 17
  193.06842 6.0 6
  193.08598 9.0 9
  208.07587 19.0 19
  209.07266 15.0 15
  209.08463 8.0 8
  221.07776 6.0 6
  223.09106 32.0 32
  223.09869 11.0 11
  224.09779 12.0 12
  285.09906 9.0 9
  285.11002 20.0 20
  298.12048 15.0 15
  301.0975 8.0 8
  301.10999 9.0 9
  301.11963 10.0 10
  313.14578 5.0 5
  315.1218 115.0 115
  316.11713 15.0 15
  316.12778 10.0 10
  316.14114 5.0 5
  317.1333 7.0 7
  325.15399 5.0 5
  331.12073 8.0 8
  346.12708 6.0 6
  346.14243 28.0 28
  347.14658 8.0 8
  348.1405 6.0 6
  361.15652 10.0 10
  361.17105 20.0 20
//