ACCESSION: MSBNK-RIKEN-PR307991
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$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 407.17114145183

PK$SPLASH: splash10-014i-0913000000-6d2e39e8e8e206995f7e
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  109.0252 61.0 61
  111.03878 24.0 24
  119.05305 36.0 36
  121.021 21.0 21
  122.03373 404.0 404
  123.03414 26.0 26
  123.04107 23.0 23
  123.04755 43.0 43
  135.0405 30.0 30
  136.04984 99.0 99
  137.05174 25.0 25
  148.04991 26.0 26
  149.05737 44.0 44
  151.77261 30.0 30
  153.01767 29.0 29
  162.0694 40.0 40
  165.05196 1000.0 999
  166.05771 73.0 73
  167.05891 27.0 27
  179.06932 158.0 158
  180.06987 26.0 26
  180.07732 43.0 43
  192.07716 21.0 21
  201.10243 39.0 39
  204.0845 37.0 37
  205.08119 24.0 24
  208.07381 34.0 34
  209.07484 39.0 39
  209.08395 29.0 29
  221.09375 40.0 40
  223.10258 75.0 75
  224.10623 23.0 23
  281.10452 26.0 26
  287.01831 30.0 30
  295.13492 23.0 23
  298.10849 27.0 27
  298.12262 23.0 23
  300.83487 31.0 31
  309.11871 25.0 25
  313.13675 24.0 24
  315.12537 115.0 115
  316.11969 55.0 55
  316.13654 65.0 65
  343.16324 34.0 34
  346.10419 26.0 26
  346.13113 102.0 102
  347.14133 23.0 23
  361.16504 346.0 346
  362.15692 57.0 57
  362.17331 68.0 68
  363.17975 24.0 24
//