ACCESSION: MSBNK-RIKEN-PR303557
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$SPLASH: splash10-014i-0390000000-5b766477c7e12716b03d
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  73.03982 20.0 20
  107.04755 18.0 18
  129.07053 23.0 23
  131.04597 21.0 21
  132.05524 25.0 25
  153.0701 18.0 18
  165.06879 96.0 96
  167.06906 18.0 18
  169.06006 35.0 35
  170.06929 21.0 21
  178.07266 23.0 23
  178.08293 37.0 37
  181.06085 20.0 20
  182.07225 44.0 44
  182.0806 28.0 28
  182.11015 16.0 16
  183.07953 27.0 27
  183.08664 20.0 20
  191.09084 41.0 41
  193.05194 16.0 16
  193.10506 15.0 15
  195.08649 20.0 20
  196.08243 17.0 17
  197.05577 175.0 175
  197.0634 222.0 222
  197.07939 18.0 18
  197.09196 39.0 39
  198.0638 16.0 16
  198.10194 15.0 15
  201.07016 16.0 16
  202.41672 24.0 24
  203.08971 17.0 17
  204.10222 21.0 21
  205.06738 18.0 18
  205.10374 16.0 16
  206.07489 15.0 15
  206.10741 17.0 17
  207.07776 40.0 40
  207.08838 25.0 25
  210.06317 90.0 90
  210.07153 31.0 31
  210.1011 20.0 20
  211.07526 124.0 124
  211.08681 29.0 29
  212.0799 22.0 22
  215.09128 22.0 22
  216.07822 15.0 15
  217.09918 17.0 17
  218.08362 18.0 18
  219.06877 19.0 19
  219.09016 61.0 61
  220.09134 25.0 25
  221.08977 31.0 31
  221.09602 68.0 68
  223.07341 29.0 29
  223.11031 24.0 24
  224.11392 15.0 15
  225.08299 55.0 55
  225.09209 114.0 114
  226.07466 19.0 19
  226.09004 75.0 75
  226.101 170.0 170
  231.07185 19.0 19
  234.07304 16.0 16
  234.11163 15.0 15
  238.01541 24.0 24
  238.09848 20.0 20
  239.10403 236.0 236
  247.10518 40.0 40
  248.11586 18.0 18
  248.12906 19.0 19
  249.1015 27.0 27
  250.12755 21.0 21
  250.92522 22.0 22
  251.118 18.0 18
  252.11534 44.0 44
  265.12662 48.0 48
  266.12402 123.0 123
  266.13486 50.0 50
  266.14957 42.0 42
  267.13416 1000.0 999
//