ACCESSION: MSBNK-RIKEN-PR303553
RECORD_TITLE: Magnolol; 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$NAME: Magnolol
CH$COMPOUND_CLASS: Biphenyls and derivatives
CH$FORMULA: C₁₈H₁₈O₂
CH$EXACT_MASS: 266.34
CH$SMILES: OC1=C(C=C(CC=C)C=C1)C1=C(O)C=CC(CC=C)=C1
CH$IUPAC: InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2
CH$LINK: INCHIKEY VVOAZFWZEDHOOU-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 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 9.205833
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 267.1379563

PK$SPLASH: splash10-016r-0290000000-108ba0d9b5dc28ff42b4
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  89.78751 26.0 26
  119.07536 20.0 20
  121.02863 25.0 25
  127.05125 21.0 21
  143.08749 22.0 22
  144.05336 18.0 18
  152.05751 38.0 38
  153.07005 27.0 27
  154.073 18.0 18
  156.09088 18.0 18
  165.05225 17.0 17
  166.07837 18.0 18
  169.06624 18.0 18
  177.08368 17.0 17
  177.57358 16.0 16
  178.0789 122.0 122
  179.0858 26.0 26
  181.06209 20.0 20
  183.06886 19.0 19
  183.08969 18.0 18
  190.06163 18.0 18
  190.07204 23.0 23
  191.08449 18.0 18
  193.1039 18.0 18
  194.06888 30.0 30
  194.07732 16.0 16
  196.07787 21.0 21
  196.08965 16.0 16
  197.05295 69.0 69
  197.06061 239.0 239
  197.10741 26.0 26
  202.08321 36.0 36
  205.10367 39.0 39
  206.07088 18.0 18
  206.12059 16.0 16
  207.04424 22.0 22
  207.07976 115.0 115
  207.67781 21.0 21
  209.09409 18.0 18
  210.06871 155.0 155
  211.07458 241.0 241
  211.09058 38.0 38
  211.11804 18.0 18
  212.07509 23.0 23
  215.07936 20.0 20
  219.08443 39.0 39
  219.39746 17.0 17
  221.08766 38.0 38
  221.12952 19.0 19
  223.0778 28.0 28
  223.09966 18.0 18
  224.08147 16.0 16
  225.09294 130.0 130
  226.06255 17.0 17
  226.08682 32.0 32
  226.10095 258.0 258
  227.10291 20.0 20
  228.03052 18.0 18
  232.10246 24.0 24
  237.09079 19.0 19
  237.10638 28.0 28
  238.09521 68.0 68
  239.10263 65.0 65
  240.11229 29.0 29
  240.13765 18.0 18
  241.11842 25.0 25
  247.10703 65.0 65
  249.12793 38.0 38
  250.09125 16.0 16
  250.10008 17.0 17
  260.93692 18.0 18
  265.11224 41.0 41
  265.12817 24.0 24
  266.02142 19.0 19
  266.09818 19.0 19
  266.12158 36.0 36
  266.13177 47.0 47
  266.14252 16.0 16
  267.09149 18.0 18
  267.11462 28.0 28
  267.13751 1000.0 999
//