ACCESSION: MSBNK-RIKEN-PR307413
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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 265.1234034

PK$SPLASH: splash10-0002-0090000000-cf063637292de64d28b2
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  106.04195 10.0 10
  119.04929 16.0 16
  131.04793 10.0 10
  133.06688 12.0 12
  141.06366 11.0 11
  157.06221 14.0 14
  166.70259 16.0 16
  173.0583 11.0 11
  179.08885 11.0 11
  181.0603 12.0 12
  189.0728 10.0 10
  196.08153 14.0 14
  196.09091 17.0 17
  198.06743 32.0 32
  202.92686 15.0 15
  205.06355 14.0 14
  206.04884 12.0 12
  206.07228 46.0 46
  207.06744 12.0 12
  207.07896 11.0 11
  216.10034 11.0 11
  218.07602 34.0 34
  220.08578 25.0 25
  220.09752 25.0 25
  221.09843 10.0 10
  223.05843 14.0 14
  223.07378 51.0 51
  223.08234 25.0 25
  224.07713 11.0 11
  224.09116 33.0 33
  235.11319 15.0 15
  237.08804 15.0 15
  238.09465 12.0 12
  239.09659 12.0 12
  239.10797 11.0 11
  242.07611 10.0 10
  243.07703 26.0 26
  243.0865 40.0 40
  244.08806 10.0 10
  244.1015 11.0 11
  245.09697 809.0 808
  245.12129 10.0 10
  245.15166 10.0 10
  245.83173 14.0 14
  246.09985 156.0 156
  247.11211 1000.0 999
  247.87021 11.0 11
  248.11893 134.0 134
  249.10583 10.0 10
  249.11665 18.0 18
  249.1259 11.0 11
  263.10751 33.0 33
  265.1192 76.0 76
  265.12811 138.0 138
//