ACCESSION: MSBNK-RIKEN-PR303636
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$SPLASH: splash10-052b-0940000000-f5dc6de544c247f537fa
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  101.07264 115.0 115
  119.04063 96.0 96
  125.09448 82.0 82
  125.88081 120.0 120
  129.06706 139.0 139
  133.04037 120.0 120
  133.06084 87.0 87
  141.06339 125.0 125
  141.07692 139.0 139
  155.04285 303.0 303
  165.06126 106.0 106
  165.07745 115.0 115
  168.05862 96.0 96
  168.09305 87.0 87
  169.05536 115.0 115
  169.06195 96.0 96
  169.10478 120.0 120
  170.0612 106.0 106
  170.06731 130.0 130
  170.07466 82.0 82
  170.66115 144.0 144
  172.77798 82.0 82
  177.0788 106.0 106
  178.07362 115.0 115
  178.07979 221.0 221
  179.07906 87.0 87
  180.08429 115.0 115
  180.09441 101.0 101
  181.07268 188.0 188
  182.0742 197.0 197
  183.08574 111.0 111
  194.08105 139.0 139
  197.05911 1000.0 999
  197.09233 87.0 87
  198.04915 202.0 202
  198.05794 87.0 87
  198.07341 139.0 139
  198.09903 101.0 101
  207.07921 356.0 356
  210.06332 245.0 245
  210.8521 106.0 106
  211.08131 87.0 87
  215.09058 115.0 115
  217.09413 115.0 115
  218.07336 216.0 216
  219.07552 87.0 87
  221.09326 82.0 82
  222.09102 96.0 96
  224.07451 264.0 264
  226.09819 356.0 356
  249.13141 163.0 163
  266.11938 111.0 111
  266.1413 96.0 96
//