ACCESSION: MSBNK-RIKEN-PR303940
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$SPLASH: splash10-0a4i-0900000000-25759c06b52eef402214
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  77.0402 48.0 48
  78.03982 20.0 20
  79.05612 15.0 15
  93.37904 26.0 26
  94.07289 13.0 13
  95.04609 21.0 21
  99.07812 22.0 22
  105.06721 169.0 169
  107.02744 27.0 27
  107.04927 1000.0 999
  108.0519 49.0 49
  109.0551 19.0 19
  117.06284 24.0 24
  117.07281 30.0 30
  119.08627 15.0 15
  120.09122 21.0 21
  121.06294 81.0 81
  121.06917 73.0 73
  122.06395 28.0 28
  129.07007 34.0 34
  131.08292 86.0 86
  131.09386 15.0 15
  132.06021 14.0 14
  133.05196 24.0 24
  133.06367 477.0 477
  134.06903 27.0 27
  137.77682 15.0 15
  141.06529 13.0 13
  141.07317 33.0 33
  142.07072 19.0 19
  144.05383 77.0 77
  144.06761 18.0 18
  144.90201 15.0 15
  145.04494 21.0 21
  145.06216 59.0 59
  147.06276 18.0 18
  147.0817 209.0 209
  147.66631 13.0 13
  148.08813 15.0 15
  158.07329 15.0 15
  159.07356 53.0 53
  159.08101 149.0 149
  160.08508 54.0 54
  161.09813 63.0 63
  161.22766 13.0 13
  179.08476 25.0 25
  219.06978 19.0 19
  234.10867 37.0 37
  267.12256 23.0 23
//