ACCESSION: MSBNK-RIKEN-PR307893
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: registered in RIKEN PlaSMA

CH$NAME: Enterodiol
CH$COMPOUND_CLASS: Dibenzylbutanediol lignans
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 5.242133
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 301.14453274783

PK$SPLASH: splash10-0zfr-0960000000-c25646fc94f0ef41ba26
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  65.03777 7.0 7
  93.03345 40.0 40
  95.04704 9.0 9
  106.04068 567.0 566
  107.04863 487.0 487
  108.05172 43.0 43
  109.06483 90.0 90
  110.06728 20.0 20
  119.05103 72.0 72
  121.0633 16.0 16
  130.04643 10.0 10
  131.04861 94.0 94
  132.0527 16.0 16
  133.0652 153.0 153
  134.065 20.0 20
  143.04709 20.0 20
  144.05029 7.0 7
  144.05901 8.0 8
  145.06374 51.0 51
  145.06958 23.0 23
  146.0719 217.0 217
  147.04269 7.0 7
  147.07388 41.0 41
  149.05988 35.0 35
  157.0701 11.0 11
  158.06938 10.0 10
  159.07677 8.0 8
  161.05014 8.0 8
  161.0598 24.0 24
  163.07516 17.0 17
  163.08257 9.0 9
  164.07835 7.0 7
  173.06226 11.0 11
  175.06018 7.0 7
  175.07945 9.0 9
  195.08243 11.0 11
  199.11195 9.0 9
  225.13451 5.0 5
  235.10591 11.0 11
  238.10641 5.0 5
  241.11174 19.0 19
  241.12448 100.0 100
  242.1138 8.0 8
  242.13667 8.0 8
  251.11229 14.0 14
  253.12193 1000.0 999
  253.49713 7.0 7
  254.12518 212.0 212
  255.12392 7.0 7
  269.12186 7.0 7
  271.13214 212.0 212
  272.12961 24.0 24
  272.13956 10.0 10
  283.12912 8.0 8
  301.14026 15.0 15
  301.15131 11.0 11
//