MassBank Record: PR307897

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Enterodiol; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR307897
RECORD_TITLE: Enterodiol; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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: 302.3700000000000045474735088646411895751953125
CH$SMILES: OCC(CC1=CC(O)=CC=C1)C(CO)CC1=CC(O)=CC=C1
CH$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
CH$LINK: INCHIKEY DWONJCNDULPHLV-UHFFFAOYSA-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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 5.242133
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 301.14453274783
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0zfr-0960000000-8257fe20e6ddda983164
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  93.03469 29.0 29
  106.04106 669.0 668
  107.04897 533.0 532
  108.05025 32.0 32
  109.06256 50.0 50
  109.06764 78.0 78
  110.06834 8.0 8
  119.04855 63.0 63
  121.06558 25.0 25
  129.63602 7.0 7
  130.03999 15.0 15
  131.04869 63.0 63
  132.05197 17.0 17
  133.06439 196.0 196
  134.06584 11.0 11
  142.04483 6.0 6
  143.04935 28.0 28
  144.04764 8.0 8
  144.05548 17.0 17
  145.06093 50.0 50
  145.06956 12.0 12
  146.07298 222.0 222
  147.07121 26.0 26
  147.08006 15.0 15
  148.08382 8.0 8
  149.05666 19.0 19
  151.07254 8.0 8
  157.06317 14.0 14
  159.07774 10.0 10
  161.05527 12.0 12
  161.06509 9.0 9
  162.05893 7.0 7
  163.06696 9.0 9
  163.07555 10.0 10
  173.05763 11.0 11
  173.06601 5.0 5
  175.07425 16.0 16
  175.08188 9.0 9
  198.06845 6.0 6
  205.07993 5.0 5
  241.12378 103.0 103
  242.11588 8.0 8
  242.12819 10.0 10
  251.10277 19.0 19
  251.11905 7.0 7
  253.12341 1000.0 999
  254.1252 209.0 209
  255.11476 9.0 9
  255.12845 11.0 11
  271.13315 196.0 196
  272.13843 28.0 28
  301.13254 8.0 8
  301.15134 11.0 11
//