ACCESSION: MSBNK-RIKEN-PR303632
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$SPLASH: splash10-0002-0930000000-0b067883f980684efb20
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  91.05818 214.0 214
  93.06691 107.0 107
  105.07634 88.0 88
  133.07095 73.0 73
  143.086 88.0 88
  151.05156 118.0 118
  155.07875 69.0 69
  156.08568 69.0 69
  157.06332 76.0 76
  165.07162 260.0 260
  166.07358 149.0 149
  168.05367 84.0 84
  169.06532 84.0 84
  169.09189 76.0 76
  170.07248 302.0 302
  171.65239 92.0 92
  171.99927 76.0 76
  182.07228 80.0 80
  183.08156 454.0 454
  183.11293 69.0 69
  184.05862 149.0 149
  185.05949 95.0 95
  189.07179 92.0 92
  191.08504 115.0 115
  193.05708 73.0 73
  193.06995 107.0 107
  195.07597 65.0 65
  195.08366 111.0 111
  196.04221 76.0 76
  196.08334 69.0 69
  196.09274 76.0 76
  197.03203 95.0 95
  197.05821 1000.0 999
  197.06653 347.0 347
  197.44331 65.0 65
  198.0582 160.0 160
  198.07088 412.0 412
  205.103 141.0 141
  207.07866 378.0 378
  207.08884 145.0 145
  209.09927 69.0 69
  211.08264 229.0 229
  218.0705 80.0 80
  223.06612 115.0 115
  226.09387 95.0 95
  226.10481 99.0 99
  227.1106 103.0 103
  233.08578 65.0 65
  237.08881 313.0 313
  237.09732 115.0 115
//