ACCESSION: MSBNK-RIKEN-PR307983
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$SPLASH: splash10-02t9-0914000000-553c5f3b8606d36d0dd1
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  106.86486 23.0 23
  109.02433 32.0 32
  109.03003 56.0 56
  111.04159 25.0 25
  121.02795 138.0 138
  122.03548 332.0 332
  123.04552 39.0 39
  129.03139 18.0 18
  136.04956 139.0 139
  136.06052 34.0 34
  137.0574 18.0 18
  146.07089 33.0 33
  148.04819 24.0 24
  159.42879 25.0 25
  162.05789 28.0 28
  165.05405 1000.0 999
  166.05795 191.0 191
  177.04622 18.0 18
  179.07129 368.0 368
  180.07925 40.0 40
  205.08383 27.0 27
  209.07332 28.0 28
  209.082 51.0 51
  223.07672 19.0 19
  223.09499 25.0 25
  258.08765 47.0 47
  271.09903 30.0 30
  285.11557 73.0 73
  298.11996 49.0 49
  313.12775 18.0 18
  315.11386 46.0 46
  315.13525 80.0 80
  328.13586 19.0 19
  329.13956 18.0 18
  331.17157 18.0 18
  332.11914 18.0 18
  345.1366 21.0 21
  346.13788 205.0 205
  346.15302 76.0 76
  346.17209 22.0 22
  348.13364 20.0 20
  361.15292 227.0 227
  361.16745 277.0 277
  362.1521 127.0 127
  362.17294 54.0 54
//