ACCESSION: MSBNK-RIKEN-PR303558
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$SPLASH: splash10-014i-0090000000-8c1c8739c46dad8c3463
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  132.05385 6.0 6
  139.99182 6.0 6
  150.93411 7.0 7
  157.07118 5.0 5
  176.49831 5.0 5
  178.84113 5.0 5
  197.05739 18.0 18
  198.05199 6.0 6
  207.08371 9.0 9
  207.09396 6.0 6
  208.08961 7.0 7
  209.201 7.0 7
  210.06412 12.0 12
  211.06555 8.0 8
  215.07675 8.0 8
  225.08698 17.0 17
  225.09653 45.0 45
  226.08566 11.0 11
  226.09526 52.0 52
  226.10864 11.0 11
  226.19391 5.0 5
  226.63504 10.0 10
  227.09874 12.0 12
  228.11012 7.0 7
  237.09372 14.0 14
  237.45723 6.0 6
  238.09679 5.0 5
  238.11035 5.0 5
  240.09506 13.0 13
  242.12233 6.0 6
  248.11221 7.0 7
  248.12619 22.0 22
  251.09726 6.0 6
  251.10907 6.0 6
  251.12146 5.0 5
  252.12474 9.0 9
  253.69383 8.0 8
  265.10953 6.0 6
  265.1297 6.0 6
  266.09027 7.0 7
  266.10071 7.0 7
  266.12396 92.0 92
  266.13556 61.0 61
  266.19376 6.0 6
  267.13867 1000.0 999
  267.16855 5.0 5
//