ACCESSION: MSBNK-RIKEN-PR310518
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: Annotation level-1

CH$NAME: Magnolol
CH$COMPOUND_CLASS: Biphenyls and derivatives
CH$FORMULA: C₁₈H₁₈O₂
CH$EXACT_MASS: 266.34
CH$SMILES: OC1=CC=C(CC=C)C=C1C1=CC(CC=C)=CC=C1O
CH$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 9.21
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 267.13796

PK$SPLASH: splash10-016r-0290000000-409d3fe4082f1def9081
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  89.78751 28.0 26
  119.07536 22.0 20
  121.02863 27.0 25
  127.05125 23.0 21
  143.08749 24.0 22
  144.05336 20.0 18
  152.05751 41.0 38
  153.07005 29.0 27
  154.073 20.0 18
  156.09088 20.0 18
  165.05225 18.0 17
  166.07837 20.0 18
  169.06624 20.0 18
  177.08368 18.0 17
  177.57358 17.0 16
  178.0789 132.0 122
  179.0858 28.0 26
  181.06209 22.0 20
  183.06886 21.0 19
  183.08969 20.0 18
  190.06163 19.0 17
  190.07204 25.0 23
  191.08449 19.0 17
  193.1039 20.0 18
  194.06888 33.0 30
  194.07732 17.0 16
  196.07787 23.0 21
  196.08965 17.0 16
  197.05295 75.0 69
  197.06061 259.0 238
  197.10741 28.0 26
  202.08321 39.0 36
  205.10367 42.0 39
  206.07088 20.0 18
  206.12059 17.0 16
  207.04424 24.0 22
  207.07976 125.0 115
  207.67781 23.0 21
  209.09409 20.0 18
  210.06871 168.0 155
  211.07458 262.0 241
  211.09058 41.0 38
  211.11804 20.0 18
  212.07509 25.0 23
  215.07936 22.0 20
  219.08443 42.0 39
  219.39746 18.0 17
  221.08766 41.0 38
  221.12952 21.0 19
  223.0778 30.0 28
  223.09966 20.0 18
  224.08147 17.0 16
  225.09294 141.0 130
  226.06255 18.0 17
  226.08682 35.0 32
  226.10095 280.0 258
  227.10291 22.0 20
  228.03052 20.0 18
  232.10246 26.0 24
  237.09079 21.0 19
  237.10638 30.0 28
  238.09521 74.0 68
  239.10263 70.0 64
  240.11229 31.0 29
  240.13765 20.0 18
  241.11842 27.0 25
  247.10703 71.0 65
  249.12793 41.0 38
  250.09125 17.0 16
  250.10008 18.0 17
  260.93692 20.0 18
  265.11224 44.0 41
  265.12817 26.0 24
  266.02142 21.0 19
  266.09818 21.0 19
  266.12158 39.0 36
  266.13177 51.0 47
  266.14252 17.0 16
  267.09149 19.0 17
  267.11462 30.0 28
  267.13751 1085.0 999
//