ACCESSION: MSBNK-MSSJ-MSJ00019
RECORD_TITLE: Demethoxycurcumin; ESI-ITTOF; MS; Negative
DATE: 2016.01.19 (Created 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
//