ACCESSION: MSBNK-RIKEN-PR307478
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 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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 8.63375
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 265.12340334783

PK$SPLASH: splash10-00di-0190000000-4bef9fd4c8d90cbdc957
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  114.04504 6.0 6
  117.03055 9.0 9
  119.03947 5.0 5
  119.04841 20.0 20
  132.06282 12.0 12
  133.06157 13.0 13
  133.06863 17.0 17
  141.06033 5.0 5
  157.05215 5.0 5
  157.06306 11.0 11
  158.07298 5.0 5
  168.05225 11.0 11
  169.06627 16.0 16
  170.07121 14.0 14
  171.07649 12.0 12
  172.09474 5.0 5
  173.09851 6.0 6
  177.07034 7.0 7
  180.05527 6.0 6
  180.09061 6.0 6
  181.10231 13.0 13
  182.03802 7.0 7
  182.07285 6.0 6
  183.07741 5.0 5
  185.28207 5.0 5
  193.06921 13.0 13
  194.07159 7.0 7
  195.0417 6.0 6
  195.0829 23.0 23
  195.11757 6.0 6
  196.08949 14.0 14
  197.06003 85.0 85
  198.06145 26.0 26
  205.10307 8.0 8
  207.07242 11.0 11
  208.04846 11.0 11
  209.0611 96.0 96
  209.09123 20.0 20
  210.05382 10.0 10
  210.06381 13.0 13
  221.0583 11.0 11
  221.09398 5.0 5
  221.10226 7.0 7
  221.11441 6.0 6
  222.06383 10.0 10
  222.09743 6.0 6
  223.07541 1000.0 999
  223.51663 5.0 5
  224.08438 533.0 532
  225.0873 123.0 123
  226.0885 5.0 5
  231.0871 5.0 5
  231.10057 6.0 6
  234.06548 5.0 5
  235.07539 11.0 11
  235.11069 5.0 5
  237.09116 42.0 42
  237.12608 6.0 6
  238.09575 5.0 5
  247.07597 6.0 6
  247.09157 7.0 7
  247.10464 5.0 5
  247.11534 7.0 7
  249.09007 281.0 281
  249.11171 5.0 5
  250.09283 78.0 78
  250.10344 59.0 59
  251.1053 7.0 7
  265.12186 30.0 30
//