ACCESSION: MSBNK-RIKEN-PR304023
RECORD_TITLE: Enterolactone; 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$NAME: Enterolactone
CH$COMPOUND_CLASS: Dibenzylbutyrolactone lignans
CH$FORMULA: C₁₈H₁₈O₄
CH$EXACT_MASS: 298.338
CH$SMILES: OC1=CC=CC(C[C@@H]2COC(=O)[C@H]2CC2=CC(O)=CC=C2)=C1
CH$IUPAC: InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2/t14-,17+/m1/s1
CH$LINK: INCHIKEY HVDGDHBAMCBBLR-PBHICJAKSA-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 POSITIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 6.179266
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 299.1277855

PK$SPLASH: splash10-001j-0980000000-55dabbde9274afb6b9f1
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  77.03601 13.0 13
  79.05217 6.0 6
  91.05675 6.0 6
  93.07216 12.0 12
  103.0606 6.0 6
  104.05602 6.0 6
  105.06899 66.0 66
  105.07639 12.0 12
  106.07372 6.0 6
  107.03842 29.0 29
  107.04984 464.0 464
  108.04505 9.0 9
  108.05126 9.0 9
  108.05738 13.0 13
  109.05782 6.0 6
  115.05209 11.0 11
  115.0595 10.0 10
  116.06074 6.0 6
  117.07267 6.0 6
  119.04706 6.0 6
  121.03803 11.0 11
  121.06314 44.0 44
  127.04512 8.0 8
  131.03996 7.0 7
  131.05086 15.0 15
  131.08728 23.0 23
  132.05748 9.0 9
  133.04449 6.0 6
  133.06569 1000.0 999
  134.06483 40.0 40
  134.07108 84.0 84
  135.04404 13.0 13
  135.05141 7.0 7
  135.07648 12.0 12
  141.07204 8.0 8
  142.07175 6.0 6
  143.97803 9.0 9
  144.04761 6.0 6
  144.06909 6.0 6
  145.05731 32.0 32
  145.06799 74.0 74
  146.06682 6.0 6
  146.07674 6.0 6
  147.08307 7.0 7
  149.0383 6.0 6
  149.05058 16.0 16
  149.06213 74.0 74
  150.05753 6.0 6
  150.06377 7.0 7
  159.0408 8.0 8
  159.07985 31.0 31
  161.06377 6.0 6
  170.08675 6.0 6
  175.06509 8.0 8
  175.08434 6.0 6
  176.08199 7.0 7
  181.05617 6.0 6
  187.07219 7.0 7
  187.0807 10.0 10
  187.85112 7.0 7
  191.07927 7.0 7
  202.07591 16.0 16
  203.0891 6.0 6
  207.11557 6.0 6
  215.08368 6.0 6
  216.09641 12.0 12
  217.06584 14.0 14
  217.1008 12.0 12
  218.0672 6.0 6
  219.08145 6.0 6
  220.064 6.0 6
  220.09416 6.0 6
  226.07315 8.0 8
  234.10953 7.0 7
  235.10051 11.0 11
  235.11247 64.0 64
  236.11667 11.0 11
  245.09747 104.0 104
  246.08377 6.0 6
  246.1031 6.0 6
  246.11261 7.0 7
  248.08507 47.0 47
  249.09372 6.0 6
  254.12274 6.0 6
  261.11002 7.0 7
  263.08392 6.0 6
  263.10736 307.0 307
  264.11633 26.0 26
  264.12561 7.0 7
  281.06799 6.0 6
  281.09567 6.0 6
  281.11758 497.0 497
  281.14343 6.0 6
  281.51767 7.0 7
  282.08459 6.0 6
  282.10568 13.0 13
  282.12238 72.0 72
  282.13266 14.0 14
  283.1304 8.0 8
  298.8653 6.0 6
  299.1301 692.0 691
//