ACCESSION: MSBNK-RIKEN-PR308734
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: Annotation level-1

CH$NAME: Enterolactone
CH$COMPOUND_CLASS: Lignols
CH$FORMULA: C₁₈H₁₈O₄
CH$EXACT_MASS: 298.338
CH$SMILES: OC1=CC(CC2COC(=O)C2CC2=CC(O)=CC=C2)=CC=C1
CH$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
CH$LINK: INCHIKEY HVDGDHBAMCBBLR-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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 6.18
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 297.11323

PK$SPLASH: splash10-0002-0490000000-d65b773d2384f5c7274d
PK$NUM_PEAK: 116
PK$PEAK: m/z int. rel.int.
  56.79007 25.0 1
  57.034 30.0 1
  59.44872 20.0 1
  60.17449 20.0 1
  65.03916 20.0 1
  78.78953 23.0 1
  92.02742 40.0 1
  93.03069 20.0 1
  96.14932 28.0 1
  97.38371 20.0 1
  102.04335 21.0 1
  103.05105 20.0 1
  106.04166 703.0 26
  107.04977 3387.0 127
  107.1286 22.0 1
  108.05089 249.0 9
  109.05188 25.0 1
  114.38177 16.0 1
  115.56957 18.0 1
  116.0573 41.0 2
  119.04958 907.0 34
  120.05002 16.0 1
  120.05885 91.0 3
  120.65004 21.0 1
  120.76922 17.0 1
  121.06484 2609.0 98
  122.06319 28.0 1
  122.07001 116.0 4
  123.07229 30.0 1
  123.07824 22.0 1
  124.17851 16.0 1
  126.63992 26.0 1
  130.04189 234.0 9
  130.05357 21.0 1
  131.04903 736.0 28
  132.05328 97.0 4
  132.06035 163.0 6
  133.06554 809.0 30
  133.08255 29.0 1
  134.0621 20.0 1
  134.07384 76.0 3
  134.2451 16.0 1
  143.04909 569.0 21
  144.05249 35.0 1
  144.06125 19.0 1
  145.02472 88.0 3
  145.0656 1077.0 40
  146.03485 22.0 1
  146.07368 565.0 21
  147.0433 346.0 13
  147.05878 24.0 1
  148.04912 17.0 1
  152.55426 17.0 1
  152.58745 20.0 1
  153.86246 17.0 1
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  157.06107 24.0 1
  157.06876 51.0 2
  158.07178 30.0 1
  158.36194 16.0 1
  159.03876 99.0 4
  159.0508 22.0 1
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  165.02303 30.0 1
  165.05453 1390.0 52
  165.14554 17.0 1
  166.05876 69.0 3
  169.9342 28.0 1
  173.06154 16.0 1
  173.07242 27.0 1
  182.07646 22.0 1
  183.07565 17.0 1
  189.05507 1996.0 75
  190.05774 243.0 9
  190.07011 36.0 1
  190.53114 17.0 1
  191.05304 24.0 1
  191.06006 16.0 1
  195.07593 33.0 1
  206.13171 16.0 1
  210.06285 25.0 1
  217.09929 35.0 1
  223.13177 16.0 1
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  237.09756 39.0 1
  238.10478 17.0 1
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  251.0984 201.0 8
  251.10945 356.0 13
  252.10429 64.0 2
  252.11641 37.0 1
  252.67438 17.0 1
  253.1221 5317.0 199
  253.1631 17.0 1
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  253.33589 16.0 1
  254.12582 929.0 35
  254.15785 17.0 1
  254.87665 16.0 1
  255.12057 20.0 1
  255.13451 59.0 2
  279.10245 40.0 1
  288.61487 45.0 2
  290.10876 20.0 1
  293.8085 17.0 1
  295.54657 21.0 1
  296.57465 16.0 1
  297.11331 26695.0 999
  297.1647 250.0 9
//