ACCESSION: MSBNK-RIKEN-PR307976
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$SPLASH: splash10-02t9-0915000000-27a14c5c9513a3d6ed89
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  109.02772 75.0 75
  121.02504 22.0 22
  121.15724 38.0 38
  122.03188 185.0 185
  122.03676 302.0 302
  122.0464 21.0 21
  123.03658 27.0 27
  135.04471 55.0 55
  136.05354 96.0 96
  147.0442 48.0 48
  148.05498 25.0 25
  149.05818 29.0 29
  160.05093 27.0 27
  164.04469 21.0 21
  165.05544 1000.0 999
  166.05991 55.0 55
  173.05367 21.0 21
  175.07756 54.0 54
  177.08534 23.0 23
  179.06711 252.0 252
  180.0602 24.0 24
  180.07242 48.0 48
  186.07635 30.0 30
  188.08356 22.0 22
  191.07225 21.0 21
  203.07944 23.0 23
  208.07462 26.0 26
  209.07806 41.0 41
  211.09479 24.0 24
  223.09206 74.0 74
  298.11539 47.0 47
  298.13083 32.0 32
  299.12021 26.0 26
  307.21136 23.0 23
  308.02798 26.0 26
  310.11279 33.0 33
  313.14957 58.0 58
  315.11508 78.0 78
  315.12869 99.0 99
  316.12305 22.0 22
  318.13647 24.0 24
  332.15704 21.0 21
  345.12616 31.0 31
  346.13611 154.0 154
  346.15521 211.0 211
  347.14929 23.0 23
  351.93497 21.0 21
  361.1637 490.0 490
  362.16339 103.0 103
//