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MassBank Record: MSBNK-RIKEN-PR307992

Secoisolariciresinol; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR307992
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$SPLASH: splash10-00di-0900000000-459c107b89fa66af512b
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  81.03116 14.0 14
  93.03193 241.0 241
  94.03712 23.0 23
  95.03725 12.0 12
  101.03706 65.0 65
  102.03646 24.0 24
  107.05194 19.0 19
  108.01801 12.0 12
  109.02763 69.0 69
  109.03522 27.0 27
  117.06882 12.0 12
  118.06567 13.0 13
  119.04657 35.0 35
  121.02819 1000.0 999
  122.02999 64.0 64
  122.03534 231.0 231
  123.04279 115.0 115
  124.01934 12.0 12
  125.44001 11.0 11
  125.75682 13.0 13
  129.03279 111.0 111
  129.06831 11.0 11
  130.03046 14.0 14
  130.04407 44.0 44
  130.07248 15.0 15
  133.06583 12.0 12
  135.03459 15.0 15
  135.04141 23.0 23
  136.04468 21.0 21
  138.05107 12.0 12
  143.05043 32.0 32
  144.05588 13.0 13
  145.0287 16.0 16
  146.03358 119.0 119
  146.03925 35.0 35
  147.04341 154.0 154
  148.04771 71.0 71
  149.05475 47.0 47
  149.06592 37.0 37
  157.06735 12.0 12
  159.03621 15.0 15
  159.04393 60.0 60
  160.04576 49.0 49
  161.04739 16.0 16
  161.05876 167.0 167
  161.0679 44.0 44
  162.06622 26.0 26
  162.2316 12.0 12
  164.04306 96.0 96
  165.05412 67.0 67
  166.05505 14.0 14
  171.04547 26.0 26
  172.04919 16.0 16
  173.05832 22.0 22
  175.07884 12.0 12
  177.04758 23.0 23
  178.06 16.0 16
  179.06744 46.0 46
  198.07234 15.0 15
  207.06781 13.0 13
  285.112 12.0 12
  324.16968 16.0 16
//

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