ACCESSION: MSBNK-RIKEN-PR303561
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$SPLASH: splash10-014i-0390000000-370a3363b40c5910e6ee
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  105.06782 48.0 48
  117.06915 30.0 30
  141.05467 20.0 20
  141.06438 16.0 16
  152.06227 26.0 26
  165.07394 87.0 87
  165.09004 19.0 19
  166.0705 24.0 24
  166.08536 18.0 18
  169.06383 83.0 83
  171.09059 17.0 17
  178.07487 47.0 47
  178.08575 59.0 59
  179.08687 42.0 42
  179.09145 21.0 21
  181.04726 17.0 17
  181.06105 26.0 26
  183.06207 21.0 21
  183.08434 18.0 18
  184.05438 36.0 36
  191.08005 24.0 24
  193.09076 19.0 19
  197.05302 160.0 160
  197.0625 175.0 175
  198.05553 37.0 37
  202.22404 22.0 22
  205.09534 19.0 19
  206.07196 42.0 42
  207.07932 67.0 67
  207.0896 33.0 33
  208.09216 26.0 26
  209.09393 44.0 44
  210.06479 90.0 90
  210.07719 18.0 18
  210.1133 18.0 18
  211.07043 114.0 114
  211.10521 18.0 18
  212.08037 73.0 73
  212.09605 16.0 16
  215.08012 22.0 22
  217.08719 18.0 18
  219.06039 29.0 29
  219.07957 57.0 57
  221.10077 40.0 40
  221.12485 17.0 17
  223.07632 54.0 54
  223.11244 22.0 22
  224.07988 22.0 22
  225.0909 251.0 251
  226.09924 276.0 276
  227.09818 26.0 26
  227.11105 41.0 41
  233.09654 19.0 19
  234.11157 18.0 18
  235.08307 23.0 23
  236.07579 32.0 32
  237.09558 19.0 19
  239.10399 186.0 186
  239.14163 16.0 16
  242.36086 16.0 16
  247.11548 58.0 58
  248.129 16.0 16
  249.12244 19.0 19
  252.11571 19.0 19
  265.10016 28.0 28
  265.11249 17.0 17
  265.12683 22.0 22
  266.10892 19.0 19
  266.12808 114.0 114
  266.14062 23.0 23
  267.10376 17.0 17
  267.13843 1000.0 999
//