MassBank Record: MSJ00019



 Demethoxycurcumin; ESI-ITTOF; MS; Negative 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MSJ00019
RECORD_TITLE: Demethoxycurcumin; ESI-ITTOF; MS; Negative
DATE: 2016.01.19 (2014.07.22)
AUTHORS: , CASMI2013 organizers
LICENSE: CC BY-SA
COPYRIGHT: Mass Spectrometry Society of Japan
COMMENT: CASMI2013 Challenge_11 MS1 data
COMMENT: [MS2] MSJ00020

CH$NAME: Demethoxycurcumin CH$COMPOUND_CLASS: Natural Product; Curcumins CH$FORMULA: C20H18O5 CH$EXACT_MASS: 338.11542 CH$SMILES: COC1=C(C=CC(=C1)/C=C/C(=C/C(=O)/C=C/C2=CC=C(C=C2)O)/O)O CH$IUPAC: InChI=1S/C20H18O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-13,21,23-24H,1H3/b9-4+,10-5+,18-13- CH$LINK: CHEMSPIDER 4482000 CH$LINK: KEGG C17742 CH$LINK: KNAPSACK C00037023 CH$LINK: PUBCHEM CID:5324476 CH$LINK: INCHIKEY UEPVWRDHSPMIAZ-IZTHOABVSA-N
AC$INSTRUMENT: LC-IT-TOF (Shimadzu) AC$INSTRUMENT_TYPE: ESI-ITTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: NEBULIZER 1.5 L/min
PK$SPLASH: splash10-000i-0009000000-3b659167a4c7cd242607 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 337.108 6649300 999 338.1122 1926434 289 339.1128 251486 38 //

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