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MassBank Record: TY000085

Honokiol; LC-ESI-ITTOF; MS; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: TY000085
RECORD_TITLE: Honokiol; LC-ESI-ITTOF; MS; [M-H]-
DATE: 2016.01.19 (Created 2008.12.13, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Honokiol
CH$NAME: [1,1'-Biphenyl]-2,4'-diol, 3',5-di-2-propen-1-yl-
CH$NAME: [1,1'-Biphenyl]-2,4'-diol, 3',5-di-2-propenyl-
CH$NAME: 3',5-Diallyl-2,4'-biphenyldiol
CH$NAME: NSC 293100
CH$COMPOUND_CLASS: Natural Product; Neolignan
CH$FORMULA: C18H18O2
CH$EXACT_MASS: 266.13068
CH$SMILES: C=CCc(c2)cc(c(O)c2)c(c1)cc(CC=C)c(O)c1
CH$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$LINK: CAS 35354-74-6
CH$LINK: NIKKAJI J138.358B
CH$LINK: PUBCHEM CID:72303
CH$LINK: INCHIKEY FVYXIJYOAGAUQK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30188845

AC$INSTRUMENT: Shimadzu LC20A-IT-TOFMS
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 kV
AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan
AC$MASS_SPECTROMETRY: SCANNING_RANGE 100-1500
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis T3 (2.1 x 150 mm, 5 um)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 10 % B to 100 % B/40 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1430.970 sec
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: ION_TYPE [M-H]-

PK$SPLASH: splash10-014i-0090020000-869d4334a9c7e1d6aaf8
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  265.1237 859833882 999
  266.1265 165389964 192
  531.2535 201961829 235
  532.2579 73236971 85
//

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