ACCESSION: MSBNK-RIKEN-PR303559
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$SPLASH: splash10-0002-0970000000-8484f49166fffe738e5b
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  56.02065 57.0 57
  105.08015 48.0 48
  118.04554 39.0 39
  128.05611 50.0 50
  129.07201 105.0 105
  133.06868 46.0 46
  141.06699 87.0 87
  147.07979 39.0 39
  153.06042 55.0 55
  153.06807 50.0 50
  154.07222 43.0 43
  156.05745 39.0 39
  159.07968 57.0 57
  165.06946 146.0 146
  166.07574 249.0 249
  170.06248 43.0 43
  170.07634 50.0 50
  178.06955 121.0 121
  178.08022 43.0 43
  179.08359 269.0 269
  179.0977 82.0 82
  180.08229 46.0 46
  181.07256 82.0 82
  182.0665 135.0 135
  183.07109 96.0 96
  183.07927 189.0 189
  183.08772 46.0 46
  184.07677 48.0 48
  189.07054 112.0 112
  190.07785 46.0 46
  191.07819 46.0 46
  192.04747 41.0 41
  193.04977 48.0 48
  193.06552 100.0 100
  193.07309 48.0 48
  193.10297 39.0 39
  195.08234 121.0 121
  196.08751 153.0 153
  197.05867 1000.0 999
  197.0692 215.0 215
  197.83994 41.0 41
  198.06696 105.0 105
  199.06874 39.0 39
  202.14052 46.0 46
  203.08298 57.0 57
  204.09816 71.0 71
  205.09305 39.0 39
  206.07622 144.0 144
  206.10812 39.0 39
  207.08057 146.0 146
  207.09451 57.0 57
  209.07486 62.0 62
  209.09067 146.0 146
  209.09779 114.0 114
  210.04868 100.0 100
  210.05827 110.0 110
  210.06718 130.0 130
  210.07814 89.0 89
  211.06476 144.0 144
  211.07599 434.0 434
  212.08788 46.0 46
  215.07245 48.0 48
  219.07585 84.0 84
  220.08308 43.0 43
  221.09294 137.0 137
  222.07281 50.0 50
  222.10359 39.0 39
  223.05746 91.0 91
  223.07413 205.0 205
  224.05922 91.0 91
  224.07771 82.0 82
  224.08734 167.0 167
  225.07983 137.0 137
  226.11017 50.0 50
  228.11386 41.0 41
  229.10471 43.0 43
  232.09521 57.0 57
  233.09792 105.0 105
  234.09332 46.0 46
  235.0903 48.0 48
  237.09451 64.0 64
  237.11807 39.0 39
  239.10924 100.0 100
  242.89729 50.0 50
  247.1187 39.0 39
  265.12692 41.0 41
  267.13727 46.0 46
//