ACCESSION: MSBNK-RIKEN-PR303935
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$SMILES: OC[C@H](CC1=CC(O)=CC=C1)[C@H](CO)CC1=CC(O)=CC=C1
CH$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/t15-,16-/m0/s1
CH$LINK: INCHIKEY DWONJCNDULPHLV-HOTGVXAUSA-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 POSITIVE
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 5.26195
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 303.1590856

PK$SPLASH: splash10-0aor-0940000000-60421bbaaf3bbbaf8302
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  91.05343 39.0 39
  107.04752 1000.0 999
  107.05562 156.0 156
  108.04764 67.0 67
  108.05425 45.0 45
  115.05144 28.0 28
  120.08346 28.0 28
  121.06551 125.0 125
  131.08803 59.0 59
  132.05812 55.0 55
  132.09676 31.0 31
  133.04752 50.0 50
  133.06392 265.0 265
  133.08781 31.0 31
  135.07211 50.0 50
  145.06972 44.0 44
  148.08115 33.0 33
  148.36522 45.0 45
  148.9407 47.0 47
  149.0907 33.0 33
  158.32098 28.0 28
  159.07794 315.0 315
  159.09528 33.0 33
  161.09015 37.0 37
  177.09021 34.0 34
  255.13333 31.0 31
  267.13235 841.0 840
  267.14819 147.0 147
  268.12881 75.0 75
  268.13962 151.0 151
  285.14548 117.0 117
  287.15167 31.0 31
  303.15344 34.0 34
//