ACCESSION: MSBNK-RIKEN-PR310519
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: Annotation level-1

CH$NAME: Honokiol
CH$COMPOUND_CLASS: Biphenyls and derivatives
CH$FORMULA: C₁₈H₁₈O₂
CH$EXACT_MASS: 266.34
CH$SMILES: OC1=CC=C(C=C1CC=C)C1=C(O)C=CC(CC=C)=C1
CH$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 8.63
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 267.13796

PK$SPLASH: splash10-014i-0390000000-b208be6338ff2f2e057c
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  96.51655 33.0 108
  103.06094 19.0 62
  130.07263 21.0 69
  146.07278 33.0 108
  152.06831 20.0 65
  154.07152 28.0 91
  155.08125 21.0 69
  165.06837 20.0 65
  168.0826 25.0 82
  169.06723 28.0 91
  178.07956 22.0 72
  179.08253 24.0 78
  181.06104 20.0 65
  185.08815 17.0 56
  193.0777 29.0 95
  193.10391 18.0 59
  195.07672 18.0 59
  197.06303 41.0 134
  197.09471 19.0 62
  207.00182 24.0 78
  207.07376 21.0 69
  209.05496 17.0 56
  210.07289 26.0 85
  218.08315 25.0 82
  226.08771 40.0 131
  226.09961 25.0 82
  226.10919 17.0 56
  227.10724 23.0 75
  237.09639 25.0 82
  238.0871 20.0 65
  238.52754 17.0 56
  239.10782 252.0 823
  240.10645 18.0 59
  241.11362 17.0 56
  266.13205 306.0 999
  267.12967 88.0 287
  267.14154 153.0 500
//