ACCESSION: MSBNK-RIKEN-PR303943
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$SPLASH: splash10-014i-0290000000-29c13b66ace958ad9b17
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  107.0489 181.0 181
  110.52734 6.0 6
  121.06273 14.0 14
  121.0673 14.0 14
  133.06499 81.0 81
  147.07956 27.0 27
  147.09045 19.0 19
  147.22783 6.0 6
  148.08923 13.0 13
  159.08188 34.0 34
  159.36427 7.0 7
  160.08299 18.0 18
  160.09872 7.0 7
  161.09018 19.0 19
  171.08267 12.0 12
  173.08574 7.0 7
  173.10451 6.0 6
  177.09045 9.0 9
  208.0885 10.0 10
  209.10085 9.0 9
  219.97435 8.0 8
  250.12013 7.0 7
  255.14316 19.0 19
  256.00784 14.0 14
  259.15173 8.0 8
  266.83099 6.0 6
  266.96439 7.0 7
  267.14035 1000.0 999
  268.00961 6.0 6
  268.10446 9.0 9
  268.13925 162.0 162
  268.16266 13.0 13
  269.14044 47.0 47
  269.15787 15.0 15
  270.15347 9.0 9
  271.68613 6.0 6
  285.14938 177.0 177
  286.14948 23.0 23
  287.16125 9.0 9
  301.15155 15.0 15
//