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MassBank Record: MSBNK-RIKEN-PR307977

Secoisolariciresinol; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR307977
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$SPLASH: splash10-00di-1900000000-34cefdbe2d3b3928ab24
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  53.03973 10.0 10
  81.03368 18.0 18
  91.05251 13.0 13
  93.03167 281.0 281
  93.03619 85.0 85
  94.03309 10.0 10
  94.03941 13.0 13
  95.00931 10.0 10
  95.04826 9.0 9
  101.03839 78.0 78
  101.47358 9.0 9
  102.03954 11.0 11
  105.02369 10.0 10
  105.03283 20.0 20
  107.04974 20.0 20
  108.01979 26.0 26
  108.05074 10.0 10
  109.02769 79.0 79
  110.03035 10.0 10
  110.90421 12.0 12
  117.07123 11.0 11
  118.03689 11.0 11
  119.04796 26.0 26
  121.02806 1000.0 999
  122.0346 305.0 305
  123.04059 48.0 48
  124.03979 11.0 11
  124.0465 12.0 12
  129.03244 110.0 110
  129.06929 13.0 13
  130.04376 10.0 10
  131.04597 22.0 22
  132.04907 10.0 10
  132.05988 12.0 12
  133.06094 17.0 17
  133.06857 20.0 20
  134.5518 9.0 9
  135.03168 11.0 11
  135.04062 19.0 19
  136.03989 12.0 12
  136.04678 9.0 9
  137.05099 10.0 10
  143.05223 29.0 29
  145.03345 23.0 23
  145.06213 22.0 22
  146.033 94.0 94
  146.03996 70.0 70
  147.04323 246.0 246
  148.04306 37.0 37
  149.04973 11.0 11
  149.05962 70.0 70
  159.04253 106.0 106
  159.05765 9.0 9
  159.07626 9.0 9
  160.05118 66.0 66
  161.05821 198.0 198
  162.05138 12.0 12
  162.06865 38.0 38
  163.04297 23.0 23
  164.04681 20.0 20
  165.05101 21.0 21
  165.06091 14.0 14
  166.05614 13.0 13
  172.05641 11.0 11
  173.05971 13.0 13
  175.06793 10.0 10
  177.05055 24.0 24
  178.05902 53.0 53
  179.06929 27.0 27
  181.07076 10.0 10
  189.05092 19.0 19
  190.06503 10.0 10
  193.09032 14.0 14
  199.0672 12.0 12
  208.07028 9.0 9
  209.07678 9.0 9
  225.05292 11.0 11
  226.07532 11.0 11
  270.08521 10.0 10
//

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