ACCESSION: MSBNK-RIKEN-PR303944
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$SPLASH: splash10-0a4i-0900000000-c888ff90308ddd63e5ad
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  77.03575 21.0 21
  93.07352 26.0 26
  94.03532 28.0 28
  105.06915 157.0 157
  107.04824 1000.0 999
  107.06636 20.0 20
  108.04851 175.0 175
  108.32787 20.0 20
  109.06089 39.0 39
  109.37241 38.0 38
  115.05978 25.0 25
  116.06709 26.0 26
  119.08489 77.0 77
  120.08636 34.0 34
  121.06268 278.0 278
  121.06785 116.0 116
  124.14555 20.0 20
  127.05551 27.0 27
  129.06833 24.0 24
  130.07913 22.0 22
  131.04851 135.0 135
  131.086 160.0 160
  132.08463 41.0 41
  133.06084 360.0 360
  135.0797 31.0 31
  138.06575 37.0 37
  141.06546 79.0 79
  142.07397 21.0 21
  144.05339 101.0 101
  145.05606 38.0 38
  145.06619 86.0 86
  147.07878 160.0 160
  147.08867 51.0 51
  152.0658 43.0 43
  157.05849 85.0 85
  159.08061 340.0 340
  160.08327 62.0 62
  173.09109 127.0 127
  179.08156 39.0 39
  181.05074 28.0 28
  181.06683 27.0 27
  207.07968 20.0 20
  222.40346 26.0 26
  267.13763 21.0 21
//