ACCESSION: MSBNK-RIKEN-PR307894
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$SPLASH: splash10-0a4i-0900000000-550242d20b158680c047
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  65.03515 44.0 44
  66.04109 24.0 24
  79.05058 18.0 18
  92.0276 20.0 20
  93.03357 62.0 62
  106.04105 1000.0 999
  107.04108 36.0 36
  107.04877 233.0 233
  107.06096 21.0 21
  119.05 91.0 91
  119.05803 21.0 21
  120.05089 44.0 44
  129.03491 17.0 17
  130.03537 37.0 37
  130.04298 63.0 63
  131.04224 19.0 19
  131.05116 104.0 104
  132.04922 18.0 18
  132.05827 44.0 44
  133.06299 241.0 241
  134.0674 18.0 18
  138.17578 19.0 19
  143.04726 93.0 93
  143.05423 53.0 53
  144.06491 18.0 18
  145.02484 19.0 19
  145.06499 44.0 44
  145.07278 46.0 46
  146.07253 45.0 45
  147.04181 40.0 40
  149.05798 26.0 26
  157.06595 19.0 19
  162.06635 19.0 19
  163.07422 48.0 48
  167.04828 26.0 26
  173.06512 19.0 19
  194.06644 18.0 18
  222.06496 19.0 19
  231.08104 16.0 16
//