ACCESSION: MSBNK-Fiocruz-FIO01011
RECORD_TITLE: Bergapten; 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] CBA84_Bergapten_pos_30eV.txt

CH$NAME: Bergapten
CH$COMPOUND_CLASS: Natural Product; Phenylpropanoids
CH$FORMULA: C₁₂H₈O₄
CH$EXACT_MASS: 216.04226
CH$SMILES: COc(c21)c(C=3)c(OC(=O)C3)cc(occ2)1
CH$IUPAC: InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
CH$LINK: KEGG C01557
CH$LINK: INCHIKEY BGEBZHIAGXMEMV-UHFFFAOYSA-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$SPLASH: splash10-0udi-0490000000-3710ec18e11c60caaa37
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  115.052900 3053.000000 12
  118.040200 5936.000000 24
  131.048300 6252.000000 25
  145.028200 2623.000000 11
  146.035900 18366.000000 74
  161.059700 4079.000000 16
  173.059700 2761.000000 11
  174.031200 92409.000000 372
  175.034500 9683.000000 39
  202.026400 248071.000000 999
  202.058400 4220.000000 17
  202.080500 3807.000000 15
  203.029500 27062.000000 109
  204.031400 3120.000000 13
  217.049700 18462.000000 74
  218.053000 2590.000000 10
//