ACCESSION: MSBNK-RIKEN-PR303564
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$SPLASH: splash10-0v00-0920000000-4dea35da7b6ad86b9864
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  91.05447 222.0 222
  115.04706 65.0 65
  115.05124 180.0 180
  116.05399 88.0 88
  127.06107 153.0 153
  128.06688 73.0 73
  129.07857 77.0 77
  132.06131 69.0 69
  139.05696 111.0 111
  140.06618 176.0 176
  141.06934 280.0 280
  151.05496 303.0 303
  152.06146 479.0 479
  153.06502 69.0 69
  154.07242 314.0 314
  155.04532 88.0 88
  156.08795 92.0 92
  164.05937 69.0 69
  165.03911 65.0 65
  165.06749 1000.0 999
  166.0685 84.0 84
  166.07921 142.0 142
  169.06207 176.0 176
  169.0672 96.0 96
  176.06143 153.0 153
  177.05136 69.0 69
  177.07259 157.0 157
  177.37531 84.0 84
  178.05141 77.0 77
  178.07162 226.0 226
  178.08012 391.0 391
  179.03795 88.0 88
  181.06833 264.0 264
  182.06827 73.0 73
  183.07487 84.0 84
  189.06926 375.0 375
  191.07692 142.0 142
  192.08986 100.0 100
  193.06693 88.0 88
  195.0462 96.0 96
  195.08315 69.0 69
  197.06239 80.0 80
  200.01199 65.0 65
  202.07454 100.0 100
  202.08331 195.0 195
  203.08563 77.0 77
  205.06459 192.0 192
  206.05983 69.0 69
  206.07655 65.0 65
  206.08838 65.0 65
  207.07388 96.0 96
  209.06912 96.0 96
  210.05681 77.0 77
  211.07231 107.0 107
  214.06599 84.0 84
  215.07947 88.0 88
  218.07594 169.0 169
  220.09941 84.0 84
  228.10599 126.0 126
  235.07811 65.0 65
//