ACCESSION: MSBNK-RIKEN-PR308012
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$SPLASH: splash10-0a4i-0900000000-827a2e5d343727cf4590
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  91.05783 5.0 5
  92.02423 20.0 20
  93.03135 14.0 14
  94.03645 7.0 7
  103.05357 7.0 7
  106.04181 388.0 388
  107.04887 1000.0 999
  108.05271 59.0 59
  109.0641 11.0 11
  109.06915 9.0 9
  115.05449 5.0 5
  119.04837 264.0 264
  120.04665 8.0 8
  120.0548 45.0 45
  121.06451 501.0 500
  122.06798 55.0 55
  130.04129 48.0 48
  131.04872 180.0 180
  132.05582 76.0 76
  133.06503 272.0 272
  143.05016 96.0 96
  144.05643 40.0 40
  145.01981 7.0 7
  145.02603 7.0 7
  145.04034 8.0 8
  145.06465 296.0 296
  146.032 7.0 7
  146.07143 92.0 92
  147.04117 24.0 24
  147.05096 10.0 10
  147.0779 16.0 16
  147.08398 6.0 6
  148.05179 17.0 17
  157.06339 8.0 8
  159.0428 24.0 24
  165.05334 9.0 9
  189.05421 195.0 195
  190.05286 18.0 18
  190.06271 17.0 17
  195.08269 9.0 9
  197.08807 5.0 5
  235.08005 5.0 5
  237.09079 17.0 17
  238.10022 6.0 6
  249.10307 9.0 9
  251.10413 75.0 75
  252.10776 11.0 11
  253.10446 6.0 6
  253.12286 220.0 220
  254.12032 30.0 30
  254.13463 18.0 18
  279.10086 9.0 9
  297.11081 9.0 9
//