MassBank Record: BML81008

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Curcumine; LC-APCI-QTOF; MS; NEGATIVE
Mass Spectrum
Chemical Structure
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ACCESSION: BML81008
RECORD_TITLE: Curcumine; LC-APCI-QTOF; MS; NEGATIVE
DATE: 2016.01.19 (2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 1.286

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: N/A 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$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF AC$INSTRUMENT_TYPE: LC-APCI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min) AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 9.493 AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
PK$SPLASH: splash10-014i-0009000000-4358ba709b5492f4aaf2 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 367.1187235 155907 999 //