ACCESSION: MSBNK-Fiocruz-FIO00940
RECORD_TITLE: Curcumin; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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] CBA71_Curcumin_pos_30eV.txt

CH$NAME: Curcumin
CH$COMPOUND_CLASS: Natural Product; Phenols
CH$FORMULA: C₂₁H₂₀O₆
CH$EXACT_MASS: 368.12599
CH$SMILES: COc(c1)c(O)ccc(C=CC(O)=CC(=O)C=Cc(c2)cc(OC)c(O)c2)1
CH$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/h3-13,22,24-25H,1-2H3/b7-3+,8-4+,16-13-
CH$LINK: KEGG C10443
CH$LINK: INCHIKEY ZIUSSTSXXLLKKK-KOBPDPAPSA-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 30 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$SPLASH: splash10-004i-0910000000-38d68c95fa2936276d2c
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  117.030100 6582.000000 21
  136.050100 8100.000000 26
  137.057700 12451.000000 40
  145.027200 119863.000000 384
  146.031300 12475.000000 40
  149.058700 10229.000000 33
  151.038100 4692.000000 15
  151.074400 16090.000000 52
  161.059200 43686.000000 140
  162.063100 5182.000000 17
  175.075300 7445.000000 24
  177.054800 311635.000000 999
  177.085400 3771.000000 12
  178.058000 31322.000000 100
  219.065600 10010.000000 32
  221.060100 4951.000000 16
  225.091600 10269.000000 33
  253.086600 40314.000000 129
  254.090500 8463.000000 27
  259.097200 3186.000000 10
  285.112600 37965.000000 122
  286.115900 7109.000000 23
//