ACCESSION: MSBNK-RIKEN-PR307409
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$SPLASH: splash10-0002-0090000000-d0fb75c7a549fd341484
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  91.04934 9.0 9
  91.05429 9.0 9
  117.03493 15.0 15
  119.04552 28.0 28
  119.05522 14.0 14
  133.05711 16.0 16
  133.06685 11.0 11
  141.07402 11.0 11
  158.06882 11.0 11
  165.06628 9.0 9
  171.04747 12.0 12
  171.07494 10.0 10
  172.04477 10.0 10
  173.06662 9.0 9
  177.12184 10.0 10
  193.06088 21.0 21
  194.06313 12.0 12
  196.08711 20.0 20
  198.0638 14.0 14
  198.07242 11.0 11
  204.05032 25.0 25
  204.05902 52.0 52
  205.05827 23.0 23
  205.06764 46.0 46
  206.0602 11.0 11
  206.07375 96.0 96
  207.07297 11.0 11
  207.07993 30.0 30
  216.08958 26.0 26
  217.08951 10.0 10
  219.07915 31.0 31
  220.07716 18.0 18
  220.08482 47.0 47
  221.08795 31.0 31
  221.09583 17.0 17
  222.05739 12.0 12
  222.10233 10.0 10
  223.07651 178.0 178
  224.08063 23.0 23
  238.10574 19.0 19
  242.07698 10.0 10
  243.68358 14.0 14
  244.09047 10.0 10
  245.09601 908.0 907
  246.09656 124.0 124
  246.1115 21.0 21
  246.13741 14.0 14
  246.30296 9.0 9
  247.11249 1000.0 999
  247.13387 10.0 10
  247.57281 12.0 12
  248.11407 143.0 143
  249.11316 10.0 10
  249.1259 21.0 21
  250.11971 11.0 11
  263.09497 9.0 9
  264.11942 9.0 9
  265.11816 112.0 112
//