ACCESSION: MSBNK-Fiocruz-FIO00944
RECORD_TITLE: Curcumin; LC-ESI-QTOF; MS2; [M-H]-; CE: 20eV
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_neg_20eV.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 NEGATIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 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$SPLASH: splash10-00r2-0921000000-1827dac91d02d0694247
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  134.037300 38470.000000 294
  135.041600 3592.000000 27
  149.061200 130803.000000 999
  150.064500 12097.000000 92
  158.037700 12061.000000 92
  160.017000 4818.000000 37
  161.024400 1875.000000 14
  173.061400 74231.000000 567
  174.064700 9281.000000 71
  175.040600 40732.000000 311
  176.044400 4436.000000 34
  191.072000 3113.000000 24
  193.051300 5508.000000 42
  202.027700 4154.000000 32
  217.051300 75787.000000 579
  218.054700 11246.000000 86
  219.065900 2811.000000 21
  352.094600 3266.000000 25
  367.118000 45824.000000 350
  368.121400 11970.000000 91
  369.128300 1867.000000 14
//