ACCESSION: MSBNK-Fiocruz-FIO00918
RECORD_TITLE: Demethoxycurcumin; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
DATE: 2020.06.09
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (FIOCRUZ Minas, Brazil)
LICENSE: CC BY
COPYRIGHT: (c) Institute Rene Rachou (FIOCRUZ Minas, Brazil)
COMMENT: [Raw Data] CBA69_Demethoxycurcum_pos_10eV.txt

CH$NAME: Demethoxycurcumin
CH$COMPOUND_CLASS: Natural Product; Phenols
CH$FORMULA: C₂₀H₁₈O₅
CH$EXACT_MASS: 338.11542
CH$SMILES: COc(c1)c(O)ccc(C=CC(=O)CC(=O)C=Cc(c2)ccc(O)c2)1
CH$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/h2-12,21,24H,13H2,1H3/b9-4+,10-5+
CH$LINK: KEGG C17742
CH$LINK: INCHIKEY HJTVQHVGMGKONQ-LUZURFALSA-N

AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: NEBULIZER 3.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Shimadzu Shim-Pack XR-ODS III; C18; 2.2um; 80A; 2.0x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 5-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 400ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: FIND_PEAK centroid
MS$DATA_PROCESSING: WHOLE Mass++ 2.7.5

PK$SPLASH: splash10-000i-0219000000-620c060ede32bd16b052
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  147.042800 20222.000000 68
  175.075100 3924.000000 13
  177.054700 56656.000000 190
  178.058100 5967.000000 20
  219.065800 3677.000000 12
  245.081600 15948.000000 53
  255.102300 33718.000000 113
  256.105400 5862.000000 20
  269.118000 3416.000000 11
  339.123100 298131.000000 999
  339.193200 3982.000000 13
  340.126300 60309.000000 202
  341.130500 10778.000000 36
//