ACCESSION: MSBNK-RIKEN-PR303556
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$SPLASH: splash10-0gdi-0920000000-de67777101dd6de7b960
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  76.02272 114.0 114
  115.05216 127.0 127
  127.05368 232.0 232
  127.06075 232.0 232
  129.0694 77.0 77
  130.62915 109.0 109
  139.05405 82.0 82
  141.07127 300.0 300
  141.07646 127.0 127
  143.0426 95.0 95
  151.05872 318.0 318
  152.05978 305.0 305
  153.07224 77.0 77
  153.27977 95.0 95
  154.03586 91.0 91
  155.05524 259.0 259
  164.07007 82.0 82
  165.06065 105.0 105
  165.07176 1000.0 999
  165.08472 132.0 132
  166.06815 82.0 82
  166.07417 86.0 86
  167.08221 82.0 82
  178.07266 109.0 109
  178.08041 268.0 268
  179.05251 100.0 100
  179.09738 136.0 136
  181.06329 200.0 200
  182.04688 95.0 95
  189.04471 95.0 95
  189.07277 195.0 195
  190.08574 82.0 82
  192.0603 100.0 100
  194.06638 145.0 145
  195.07578 177.0 177
  197.06569 200.0 200
  198.06628 136.0 136
  202.06808 127.0 127
  203.07545 186.0 186
  203.08652 123.0 123
  205.08142 173.0 173
  206.0645 82.0 82
  206.07697 127.0 127
  207.07686 100.0 100
  209.05457 77.0 77
  216.0865 114.0 114
  218.07471 109.0 109
  219.0833 209.0 209
  219.08936 105.0 105
  224.08519 186.0 186
  228.09026 150.0 150
  233.0876 86.0 86
//