ACCESSION: MSBNK-RIKEN-PR307482
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 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 8.63375
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 265.12340334783

PK$SPLASH: splash10-00e9-1890000000-521bf71d6490e5221ddf
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  89.03703 88.0 88
  92.02177 84.0 84
  93.03117 109.0 109
  93.0348 193.0 193
  116.01655 76.0 76
  117.03461 269.0 269
  119.04925 181.0 181
  130.04321 109.0 109
  141.06754 80.0 80
  143.05067 76.0 76
  167.04839 101.0 101
  169.06641 80.0 80
  179.04753 76.0 76
  180.05186 227.0 227
  181.06168 239.0 239
  181.07043 76.0 76
  182.03516 261.0 261
  187.70822 76.0 76
  193.07658 76.0 76
  195.04713 76.0 76
  195.06912 189.0 189
  195.07864 88.0 88
  196.04308 92.0 92
  196.0511 97.0 97
  197.05257 151.0 151
  197.06317 202.0 202
  207.04616 84.0 84
  207.08044 76.0 76
  208.04744 84.0 84
  208.06017 76.0 76
  209.04185 92.0 92
  209.067 80.0 80
  218.40363 84.0 84
  220.0564 126.0 126
  220.0898 101.0 101
  221.05756 235.0 235
  221.06604 130.0 130
  222.06645 118.0 118
  223.07655 1000.0 999
  224.06642 88.0 88
  224.08234 80.0 80
  235.11559 113.0 113
  247.07903 88.0 88
  247.08784 84.0 84
  249.09726 168.0 168
  250.09303 151.0 151
  262.08865 76.0 76
  263.1243 76.0 76
//