ACCESSION: MSBNK-RIKEN-PR308735
RECORD_TITLE: Enterodiol; 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$NAME: Enterodiol
CH$COMPOUND_CLASS: Lignols
CH$FORMULA: C₁₈H₂₂O₄
CH$EXACT_MASS: 302.37
CH$SMILES: OCC(CC1=CC(O)=CC=C1)C(CO)CC1=CC(O)=CC=C1
CH$IUPAC: InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2
CH$LINK: INCHIKEY DWONJCNDULPHLV-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 5.24
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 301.14453

PK$SPLASH: splash10-0udi-0249000000-a7df109237b96812f4fb
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  65.04253 50.0 3
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  109.77608 28.0 2
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  122.46178 21.0 1
  126.32831 21.0 1
  127.20366 18.0 1
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  131.04779 62.0 3
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  139.97092 22.0 1
  144.05115 21.0 1
  144.06099 55.0 3
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  149.09605 18.0 1
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  150.5338 18.0 1
  157.0605 31.0 2
  157.07463 26.0 1
  159.07436 47.0 3
  160.03976 18.0 1
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  161.06093 84.0 5
  162.06424 29.0 2
  163.07791 141.0 8
  171.08379 20.0 1
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  174.07072 33.0 2
  174.91417 27.0 1
  175.07684 90.0 5
  176.07825 21.0 1
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  241.14839 18.0 1
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  270.10855 32.0 2
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  271.13446 1157.0 64
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  301.14355 18187.0 999
  301.18985 150.0 8
//