ACCESSION: MSBNK-Univ_Toyama-TY000066
RECORD_TITLE: Magnolol; LC-ESI-ITTOF; MS; [M-H]-
DATE: 2016.01.19 (Created 2008.10.27, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Magnolol
CH$NAME: [1,1'-Biphenyl]-2,2'-diol, 5,5'-di-2-propen-1-yl-
CH$NAME: 2,2'-Bichavicol
CH$NAME: 2,2'-Biphenyldiol, 5,5'-diallyl-
CH$NAME: [1,1'-Biphenyl]-2,2'-diol, 5,5'-di-2-propenyl-
CH$NAME: 5,5'-Diallyl-2,2'-biphenyldiol
CH$NAME: NSC 293099
CH$COMPOUND_CLASS: Natural Product; Neolignan
CH$FORMULA: C₁₈H₁₈O₂
CH$EXACT_MASS: 266.13068
CH$SMILES: C=CCc(c2)cc(c(O)c2)c(c1)c(O)ccc(CC=C)1
CH$IUPAC: InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2
CH$LINK: CAS 528-43-8
CH$LINK: NIKKAJI J277.749E
CH$LINK: PUBCHEM CID:72300
CH$LINK: INCHIKEY VVOAZFWZEDHOOU-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0044076

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 100-2000
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$CHROMATOGRAPHY: RETENTION_TIME 1495.900 sec
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: ION_TYPE [M-H]-

PK$SPLASH: splash10-014i-0090000000-eaab22979eafbcd11ac0
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
265.1228 278159597 999
266.1259 63157402 227
//