ACCESSION: MSBNK-RIKEN-PR304021
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$SPLASH: splash10-0a59-0910000000-1268e674d1de8ef92ab5
PK$NUM_PEAK: 122
PK$PEAK: m/z int. rel.int.
  77.03285 12.0 12
  77.03802 11.0 11
  77.04243 5.0 5
  79.05522 24.0 24
  80.19201 5.0 5
  90.98894 5.0 5
  91.0514 5.0 5
  93.06391 6.0 6
  93.07333 25.0 25
  103.05256 5.0 5
  104.05472 6.0 6
  105.05049 6.0 6
  105.06567 69.0 69
  105.07249 81.0 81
  107.02029 5.0 5
  107.05043 1000.0 999
  108.04581 10.0 10
  108.0529 35.0 35
  109.06055 17.0 17
  115.05469 21.0 21
  116.0563 12.0 12
  117.06819 10.0 10
  119.04832 20.0 20
  119.09165 5.0 5
  120.05379 5.0 5
  121.03499 6.0 6
  121.06544 15.0 15
  127.05727 10.0 10
  128.0547 11.0 11
  129.08034 7.0 7
  131.03851 5.0 5
  131.04933 12.0 12
  131.08051 5.0 5
  131.08748 7.0 7
  131.09451 5.0 5
  132.0634 6.0 6
  132.08727 14.0 14
  133.06462 626.0 625
  133.07646 32.0 32
  133.10555 5.0 5
  133.47635 5.0 5
  134.06796 58.0 58
  135.04147 6.0 6
  135.0479 5.0 5
  141.06952 40.0 40
  143.04922 6.0 6
  144.05646 10.0 10
  144.37643 8.0 8
  145.04903 6.0 6
  145.06409 107.0 107
  145.07141 42.0 42
  146.06186 16.0 16
  146.07013 32.0 32
  147.08115 6.0 6
  149.04568 5.0 5
  149.06564 5.0 5
  150.06429 12.0 12
  157.0627 10.0 10
  159.07985 41.0 41
  160.05441 5.0 5
  161.0506 11.0 11
  161.06236 19.0 19
  161.07289 7.0 7
  168.08809 6.0 6
  168.6954 9.0 9
  169.05905 7.0 7
  169.07053 7.0 7
  173.058 13.0 13
  174.0746 5.0 5
  187.06232 5.0 5
  193.10828 6.0 6
  194.07349 5.0 5
  200.82912 6.0 6
  202.07483 33.0 33
  202.08569 16.0 16
  203.07851 6.0 6
  203.09692 13.0 13
  205.10872 6.0 6
  206.06012 7.0 7
  207.06673 5.0 5
  207.08798 6.0 6
  208.09477 6.0 6
  208.12926 10.0 10
  211.07887 5.0 5
  215.07133 12.0 12
  215.08597 8.0 8
  215.101 11.0 11
  216.08499 5.0 5
  217.0817 8.0 8
  217.10356 40.0 40
  217.11842 19.0 19
  218.08667 5.0 5
  219.07936 5.0 5
  220.07977 5.0 5
  220.0937 23.0 23
  221.08865 5.0 5
  228.08615 12.0 12
  228.10089 18.0 18
  231.07797 6.0 6
  233.10516 5.0 5
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  235.09633 8.0 8
  236.10579 6.0 6
  236.12065 11.0 11
  236.13213 5.0 5
  242.07524 5.0 5
  244.06262 5.0 5
  244.0851 11.0 11
  245.07291 10.0 10
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  245.09778 12.0 12
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  246.08975 6.0 6
  246.10506 11.0 11
  247.07268 19.0 19
  248.07919 16.0 16
  248.09058 19.0 19
  249.07199 6.0 6
  249.08809 5.0 5
  261.09537 5.0 5
  261.10507 5.0 5
  263.11282 7.0 7
//