ACCESSION: MSBNK-RIKEN-PR308822
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 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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 265.1234

PK$SPLASH: splash10-014i-0090000000-836b785e5388f3494f08
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  66.41676 18.0 2
  81.03349 30.0 4
  92.05543 24.0 3
  93.03162 58.0 8
  130.03529 18.0 2
  172.08458 21.0 3
  179.08238 20.0 3
  180.0545 18.0 2
  180.14046 26.0 3
  180.29442 25.0 3
  182.03723 24.0 3
  182.50269 29.0 4
  195.08226 22.0 3
  196.05092 18.0 2
  197.06017 127.0 17
  197.08824 18.0 2
  197.0961 39.0 5
  198.0611 31.0 4
  205.06715 21.0 3
  206.07153 21.0 3
  207.03706 22.0 3
  208.05142 18.0 2
  209.05876 77.0 10
  209.09268 18.0 2
  210.06526 18.0 2
  219.07724 20.0 3
  221.04669 20.0 3
  221.06021 19.0 2
  222.06882 21.0 3
  222.09625 30.0 4
  223.0755 1183.0 155
  223.1064 18.0 2
  224.08354 1514.0 199
  225.08652 43.0 6
  225.09938 25.0 3
  226.10022 20.0 3
  236.08971 18.0 2
  237.07437 21.0 3
  237.09329 21.0 3
  237.14136 20.0 3
  239.07817 27.0 4
  239.10934 83.0 11
  239.13678 23.0 3
  240.11089 20.0 3
  240.1221 30.0 4
  247.10905 18.0 2
  248.09706 20.0 3
  249.09247 476.0 63
  250.09909 271.0 36
  251.09338 45.0 6
  263.10324 18.0 2
  264.10922 38.0 5
  265.12167 7607.0 999
//