ACCESSION: MSBNK-RIKEN-PR303634
RECORD_TITLE: Honokiol; 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$NAME: Honokiol
CH$COMPOUND_CLASS: Biphenyls and derivatives
CH$FORMULA: C₁₈H₁₈O₂
CH$EXACT_MASS: 266.34
CH$SMILES: OC1=C(CC=C)C=C(C=C1)C1=C(O)C=CC(CC=C)=C1
CH$IUPAC: InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2
CH$LINK: INCHIKEY FVYXIJYOAGAUQK-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 8.6288
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$SPLASH: splash10-014i-0490000000-28f62bbfb8463533ca18
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  112.01416 61.0 61
  129.12233 101.0 101
  131.0378 65.0 65
  133.06442 72.0 72
  141.06885 65.0 65
  154.08411 79.0 79
  161.76758 72.0 72
  165.07518 72.0 72
  168.05289 68.0 68
  168.07928 76.0 76
  181.06563 162.0 162
  183.06049 72.0 72
  183.07594 72.0 72
  185.06216 129.0 129
  193.06979 79.0 79
  193.97073 79.0 79
  194.06255 76.0 76
  197.05568 241.0 241
  197.06912 126.0 126
  198.09831 76.0 76
  202.07913 83.0 83
  207.08362 72.0 72
  211.07317 65.0 65
  211.08281 86.0 86
  211.10825 76.0 76
  218.0672 90.0 90
  221.05345 86.0 86
  223.10715 61.0 61
  223.11647 61.0 61
  224.084 137.0 137
  225.08344 212.0 212
  225.09752 65.0 65
  225.2178 94.0 94
  226.09779 335.0 335
  226.11316 112.0 112
  227.09915 65.0 65
  233.09842 86.0 86
  237.07681 61.0 61
  237.09882 79.0 79
  239.1167 205.0 205
  250.13426 97.0 97
  251.10712 61.0 61
  265.13065 68.0 68
  266.10767 144.0 144
  266.13123 335.0 335
  266.14282 86.0 86
  267.0864 79.0 79
  267.14139 1000.0 999
//