ACCESSION: MSBNK-RIKEN-PR304026
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$SPLASH: splash10-0a6r-2910000000-1ca10ae22b5790b38171
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  77.01353 28.0 28
  77.04042 358.0 358
  79.04884 73.0 73
  79.05424 188.0 188
  79.20192 39.0 39
  79.9391 28.0 28
  80.05615 28.0 28
  85.03074 28.0 28
  91.05488 28.0 28
  92.06441 51.0 51
  103.05703 60.0 60
  105.06047 41.0 41
  105.07172 211.0 211
  106.07458 35.0 35
  107.05051 1000.0 999
  108.0511 28.0 28
  109.05647 42.0 42
  109.06744 32.0 32
  115.01559 53.0 53
  115.05057 30.0 30
  115.05598 85.0 85
  115.06106 39.0 39
  116.06472 28.0 28
  117.07217 35.0 35
  121.06207 57.0 57
  127.04433 30.0 30
  127.05953 126.0 126
  131.04506 30.0 30
  131.08255 35.0 35
  132.05653 30.0 30
  133.06471 179.0 179
  134.06584 32.0 32
  141.07167 57.0 57
  144.05222 83.0 83
  145.06586 65.0 65
  149.06004 30.0 30
  165.07268 88.0 88
  166.06151 32.0 32
  178.0853 37.0 37
  189.06935 80.0 80
  189.07918 69.0 69
  190.07104 39.0 39
  191.07974 42.0 42
  192.08223 28.0 28
  193.06126 32.0 32
  200.03601 28.0 28
  202.07468 108.0 108
  203.09465 76.0 76
  206.0657 30.0 30
  215.08061 30.0 30
  216.09592 28.0 28
  217.09575 42.0 42
  219.07449 32.0 32
  219.09024 71.0 71
  220.09435 30.0 30
  220.9025 42.0 42
  226.0016 28.0 28
  226.0724 57.0 57
  248.08067 28.0 28
//