ACCESSION: MSBNK-RIKEN-PR303630
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$SPLASH: splash10-014i-0390000000-2cbaa6cb67be1acfd347
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  108.05611 95.0 95
  133.0636 95.0 95
  142.08095 91.0 91
  145.07678 125.0 125
  153.06898 78.0 78
  155.08949 99.0 99
  165.06418 108.0 108
  166.07166 73.0 73
  166.08037 91.0 91
  168.06068 73.0 73
  169.06541 95.0 95
  170.06694 73.0 73
  171.09035 73.0 73
  178.08073 86.0 86
  183.08345 99.0 99
  196.08368 246.0 246
  196.68233 78.0 78
  197.05855 384.0 384
  197.07423 91.0 91
  198.05424 86.0 86
  198.06375 103.0 103
  203.09061 134.0 134
  204.10201 91.0 91
  207.06595 112.0 112
  207.0838 73.0 73
  209.0948 116.0 116
  210.06883 82.0 82
  210.09959 194.0 194
  211.07399 259.0 259
  212.08678 129.0 129
  216.08887 86.0 86
  219.07179 78.0 78
  223.0835 78.0 78
  225.08862 302.0 302
  226.09378 341.0 341
  228.07986 73.0 73
  237.10464 86.0 86
  238.09206 108.0 108
  239.10153 517.0 516
  239.11356 276.0 276
  247.12125 82.0 82
  248.11945 73.0 73
  266.1301 1000.0 999
  267.13504 905.0 904
  267.14691 224.0 224
//