ACCESSION: MSBNK-RIKEN-PR303555
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$SPLASH: splash10-0002-0960000000-c982e07aeacc32a5ec52
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
  55.05476 24.0 24
  107.04912 28.0 28
  119.048 24.0 24
  129.06998 39.0 39
  133.06352 25.0 25
  139.04993 27.0 27
  141.06953 68.0 68
  144.04726 30.0 30
  151.05487 41.0 41
  152.06966 110.0 110
  153.07059 38.0 38
  154.08817 25.0 25
  157.0636 24.0 24
  165.07289 156.0 156
  166.06454 34.0 34
  167.08662 31.0 31
  168.08014 39.0 39
  169.06648 25.0 25
  169.10851 27.0 27
  175.26253 27.0 27
  176.06543 27.0 27
  178.06952 52.0 52
  178.08066 68.0 68
  178.08574 31.0 31
  179.05513 28.0 28
  179.07652 76.0 76
  179.08705 103.0 103
  180.11089 28.0 28
  181.06599 132.0 132
  182.07234 59.0 59
  183.08205 220.0 220
  183.09578 34.0 34
  184.07703 32.0 32
  184.08871 27.0 27
  185.10539 25.0 25
  186.10841 34.0 34
  189.06923 28.0 28
  190.07892 77.0 77
  191.08292 25.0 25
  193.06819 242.0 242
  193.10361 97.0 97
  194.06807 24.0 24
  194.07954 34.0 34
  195.07283 46.0 46
  195.09004 32.0 32
  196.09171 48.0 48
  196.10049 28.0 28
  197.0385 31.0 31
  197.05246 227.0 227
  197.0611 1000.0 999
  197.08827 51.0 51
  197.09508 30.0 30
  198.06396 186.0 186
  198.09904 25.0 25
  199.07243 37.0 37
  201.08055 38.0 38
  202.09439 42.0 42
  204.10568 25.0 25
  205.05464 24.0 24
  205.07509 45.0 45
  205.1024 25.0 25
  206.07539 28.0 28
  207.06352 58.0 58
  207.07562 128.0 128
  208.07651 35.0 35
  208.08989 68.0 68
  209.10046 24.0 24
  209.1096 24.0 24
  210.065 192.0 192
  210.07487 103.0 103
  210.79961 28.0 28
  211.06953 354.0 354
  211.0825 72.0 72
  212.07617 103.0 103
  212.68953 25.0 25
  213.24303 27.0 27
  215.0905 24.0 24
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  217.10901 45.0 45
  219.07896 131.0 131
  219.09529 25.0 25
  220.09322 28.0 28
  221.09726 208.0 208
  223.06824 30.0 30
  223.08113 25.0 25
  224.05034 24.0 24
  224.07605 55.0 55
  224.08701 48.0 48
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  226.08469 25.0 25
  226.09198 28.0 28
  226.10982 121.0 121
  227.08165 41.0 41
  229.55173 25.0 25
  234.09889 25.0 25
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  236.08719 39.0 39
  237.07962 32.0 32
  237.09853 32.0 32
  238.08852 28.0 28
  238.10078 92.0 92
  239.11148 25.0 25
  244.09753 28.0 28
  248.13612 28.0 28
//