ACCESSION: MSBNK-RIKEN-PR303560
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$SPLASH: splash10-004i-0900000000-7d2cc17d9a2df49e5560
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  103.05641 168.0 168
  115.05164 145.0 145
  115.05893 151.0 151
  127.05715 95.0 95
  128.05908 732.0 731
  129.06718 151.0 151
  141.06668 425.0 425
  141.07631 279.0 279
  150.04306 112.0 112
  151.04846 207.0 207
  152.05612 190.0 190
  152.06335 514.0 513
  153.06972 212.0 212
  153.07991 196.0 196
  155.07712 101.0 101
  164.05994 341.0 341
  164.0701 134.0 134
  165.05525 151.0 151
  165.0685 1000.0 999
  166.07422 123.0 123
  167.0856 291.0 291
  168.05849 101.0 101
  170.06679 112.0 112
  176.04767 156.0 156
  176.06007 112.0 112
  176.067 123.0 123
  177.06819 117.0 117
  178.07573 665.0 664
  178.08534 464.0 464
  179.08699 330.0 330
  181.03847 101.0 101
  181.0654 441.0 441
  182.06433 229.0 229
  183.06572 134.0 134
  189.0668 324.0 324
  190.07597 369.0 369
  191.08383 207.0 207
  191.09071 201.0 201
  194.0746 128.0 128
  195.08569 95.0 95
  205.06491 134.0 134
  207.05846 168.0 168
  219.07759 140.0 140
//