ACCESSION: MSBNK-RIKEN-PR307984
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$SPLASH: splash10-00di-1900000000-9bafa700caf66075f2d8
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  69.09011 8.0 8
  81.02695 7.0 7
  81.03192 8.0 8
  91.05165 10.0 10
  91.05602 8.0 8
  93.03146 240.0 240
  94.03828 26.0 26
  97.89283 10.0 10
  101.03926 17.0 17
  105.03007 10.0 10
  105.07039 10.0 10
  108.02123 11.0 11
  108.02608 15.0 15
  109.02544 55.0 55
  110.02676 17.0 17
  110.03151 7.0 7
  115.05167 7.0 7
  116.05861 8.0 8
  118.03017 13.0 13
  119.04869 26.0 26
  121.02716 1000.0 999
  122.03444 209.0 209
  123.02834 7.0 7
  123.04492 30.0 30
  124.04725 8.0 8
  125.05016 7.0 7
  129.03278 117.0 117
  131.05022 17.0 17
  134.03404 24.0 24
  135.03874 11.0 11
  136.05156 7.0 7
  137.0233 7.0 7
  139.75226 7.0 7
  143.04948 19.0 19
  145.0276 11.0 11
  145.04019 7.0 7
  146.03252 61.0 61
  146.0408 57.0 57
  147.04417 184.0 184
  148.04112 10.0 10
  148.04958 35.0 35
  149.05061 10.0 10
  149.06477 10.0 10
  151.06212 8.0 8
  159.04544 122.0 122
  160.04991 16.0 16
  160.05634 9.0 9
  161.05957 162.0 162
  162.05515 21.0 21
  162.06886 29.0 29
  163.07632 13.0 13
  164.0457 26.0 26
  165.05444 18.0 18
  166.0535 8.0 8
  171.04611 11.0 11
  172.04886 14.0 14
  173.0567 34.0 34
  173.06281 11.0 11
  174.02588 10.0 10
  178.06322 25.0 25
  179.06908 69.0 69
  187.38675 10.0 10
  203.07254 8.0 8
  209.08017 31.0 31
  224.05196 9.0 9
  264.06723 7.0 7
  270.0867 8.0 8
//