ACCESSION: MSBNK-RIKEN-PR308030
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$SMILES: OC1=CC=CC(CC2COC(=O)C2CC2=CC(O)=CC=C2)=C1
CH$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
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 6.182066
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 297.11323264783

PK$SPLASH: splash10-0a4i-0900000000-e63ab3d41be305e4cdb8
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  93.03249 12.0 12
  103.05393 12.0 12
  106.04163 371.0 371
  107.0496 1000.0 999
  108.0538 95.0 95
  109.06661 9.0 9
  119.04961 291.0 291
  120.05488 43.0 43
  121.02884 11.0 11
  121.06522 533.0 532
  122.0684 49.0 49
  130.04095 62.0 62
  130.04765 17.0 17
  131.0491 195.0 195
  132.05632 52.0 52
  133.06496 250.0 250
  134.06763 22.0 22
  143.04695 42.0 42
  143.05254 52.0 52
  144.04495 6.0 6
  144.05606 33.0 33
  145.03262 10.0 10
  145.06528 277.0 277
  146.03282 11.0 11
  146.07138 83.0 83
  147.0367 10.0 10
  147.04602 52.0 52
  147.08263 6.0 6
  148.04549 13.0 13
  157.06995 5.0 5
  159.04156 6.0 6
  159.05077 8.0 8
  159.08109 8.0 8
  161.06323 15.0 15
  165.06415 6.0 6
  166.05878 10.0 10
  171.03638 5.0 5
  171.0477 6.0 6
  172.05135 12.0 12
  173.0574 8.0 8
  173.06355 6.0 6
  187.03394 7.0 7
  189.05521 244.0 244
  190.05771 30.0 30
  196.08841 7.0 7
  235.06941 7.0 7
  237.0864 7.0 7
  249.08463 8.0 8
  251.10768 70.0 70
  253.1228 215.0 215
  254.12457 46.0 46
  297.11829 15.0 15
//