ACCESSION: MSBNK-RIKEN-PR307982
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$SPLASH: splash10-00xr-0900000000-95eb3a57254c4adf4406
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  92.05112 7.0 7
  93.03279 10.0 10
  101.03641 9.0 9
  109.02637 87.0 87
  110.03312 14.0 14
  121.02737 380.0 380
  122.02276 5.0 5
  122.03503 672.0 671
  123.03608 22.0 22
  123.04223 104.0 104
  124.04834 8.0 8
  129.0316 49.0 49
  130.04141 10.0 10
  134.0321 8.0 8
  135.04308 42.0 42
  136.04956 87.0 87
  137.05263 6.0 6
  137.05896 21.0 21
  146.03731 8.0 8
  147.0287 5.0 5
  147.04335 203.0 203
  148.05069 56.0 56
  149.06035 57.0 57
  150.0648 11.0 11
  159.07434 6.0 6
  160.05278 26.0 26
  160.08948 6.0 6
  161.05655 50.0 50
  161.06514 19.0 19
  162.0647 25.0 25
  164.04683 38.0 38
  165.05351 1000.0 999
  166.05611 61.0 61
  166.06528 10.0 10
  167.05615 10.0 10
  173.05775 13.0 13
  175.07932 8.0 8
  176.08275 8.0 8
  178.06277 74.0 74
  179.06949 361.0 361
  180.07231 19.0 19
  187.03056 9.0 9
  189.05057 6.0 6
  191.06728 24.0 24
  191.08104 7.0 7
  192.07413 23.0 23
  193.08327 25.0 25
  207.10088 6.0 6
  208.06273 5.0 5
  208.0717 13.0 13
  208.08127 9.0 9
  209.07774 34.0 34
  210.09201 10.0 10
  221.07544 7.0 7
  223.09523 45.0 45
  223.10655 10.0 10
  258.0921 9.0 9
  279.10083 5.0 5
  283.09772 27.0 27
  284.09943 6.0 6
  285.09766 9.0 9
  285.12396 7.0 7
  287.12537 5.0 5
  297.11987 8.0 8
  298.10977 8.0 8
  301.10065 22.0 22
  315.11575 42.0 42
  316.11432 6.0 6
  316.13235 27.0 27
  317.14017 13.0 13
  317.1503 7.0 7
  331.11411 10.0 10
  345.13464 12.0 12
  346.13818 33.0 33
  347.1449 10.0 10
  347.15451 5.0 5
  361.16812 45.0 45
//