ACCESSION: MSBNK-Univ_Toyama-TY000081
RECORD_TITLE: Curcumin; 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$NAME: Curcumin
CH$NAME: Curcuma
CH$NAME: (1E,6E)-1,7-Bis(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione
CH$COMPOUND_CLASS: Natural Product; Diarylheptanoid
CH$FORMULA: C₂₁H₂₀O₆
CH$EXACT_MASS: 368.125988
CH$SMILES: COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O
CH$IUPAC: InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
CH$LINK: CAS 458-37-7
CH$LINK: CHEMSPIDER 839564
CH$LINK: COMPTOX DTXSID8031077
CH$LINK: INCHIKEY VFLDPWHFBUODDF-FCXRPNKRSA-N
CH$LINK: NIKKAJI J5.762B
CH$LINK: PUBCHEM CID:969516

AC$INSTRUMENT: Shimadzu LC20A-IT-TOFMS
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE +4.50 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$CHROMATOGRAPHY: RETENTION_TIME 1324.600 sec
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: ION_TYPE [M+H]+

PK$SPLASH: splash10-014i-0009200000-3e33efd2452a1862bc12
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  245.0795 1509929 72
  369.1323 20808663 999
  370.1356 4964127 238
  391.1123 5987257 287
  392.1195 1504910 72
  407.0862 7680122 369
  408.0902 1857400 89
  759.2337 1781685 86
//