ACCESSION: MSBNK-RIKEN-PR303936
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$SPLASH: splash10-014i-0290000000-6fdb122b89f9d7c5b154
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  107.03743 11.0 11
  107.0483 155.0 155
  121.0647 32.0 32
  121.07237 18.0 18
  133.06387 32.0 32
  135.07913 9.0 9
  147.07056 28.0 28
  147.08502 48.0 48
  147.09402 16.0 16
  147.10429 12.0 12
  159.07797 19.0 19
  159.08826 16.0 16
  160.08321 10.0 10
  160.09595 12.0 12
  161.09483 12.0 12
  161.10666 11.0 11
  161.84908 7.0 7
  162.09311 8.0 8
  173.09352 7.0 7
  173.10262 18.0 18
  174.0946 10.0 10
  195.07086 7.0 7
  199.06078 8.0 8
  206.75131 7.0 7
  246.42589 17.0 17
  249.1254 11.0 11
  267.10989 11.0 11
  267.13815 1000.0 999
  267.21219 10.0 10
  268.13828 190.0 190
  269.14429 17.0 17
  270.13846 12.0 12
  272.27667 7.0 7
  285.14774 214.0 214
  286.04068 7.0 7
  286.15134 18.0 18
  302.14307 9.0 9
  303.16547 15.0 15
//