ACCESSION: MSBNK-Fiocruz-FIO01012
RECORD_TITLE: Bergapten; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_40eV.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 40 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$SPLASH: splash10-0fk9-0920000000-4eda8d7d180bfb16acac
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  115.053100 1842.000000 21
  118.040400 16784.000000 192
  119.043800 1767.000000 20
  128.025000 1524.000000 17
  129.032400 1317.000000 15
  130.040400 901.000000 10
  131.048600 4578.000000 52
  145.028300 9142.000000 104
  146.036100 29544.000000 338
  147.039500 3248.000000 37
  156.020800 7117.000000 81
  173.023500 3664.000000 42
  174.031500 87448.000000 999
  175.034700 10060.000000 115
  176.036600 941.000000 11
  202.026500 52351.000000 598
  203.029800 6921.000000 79
//