ACCESSION: MSBNK-Fiocruz-FIO00895
RECORD_TITLE: Mycophenolic-acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
DATE: 2019.01.15
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (FIOCRUZ Minas, Brazil)
LICENSE: CC BY
COPYRIGHT: (c) Institute Rene Rachou (FIOCRUZ Minas, Brazil)
COMMENT: [Raw Data] CBA66_Mycophenolic-acid_pos_20eV.txt

CH$NAME: Mycophenolic-acid
CH$COMPOUND_CLASS: Natural Product; Phenolic acid
CH$FORMULA: C₁₇H₂₀O₆
CH$EXACT_MASS: 320.12599
CH$SMILES: OC(=O)CCC(C)=CCc(c(OC)1)c(O)c(C(=O)2)c(CO2)c(C)1
CH$IUPAC: InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
CH$LINK: KEGG D05096
CH$LINK: INCHIKEY HPNSFSBZBAHARI-RUDMXATFSA-N
CH$LINK: COMPTOX DTXSID4041070

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 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 local
MS$DATA_PROCESSING: WHOLE Mass++ 2.7.4

PK$SPLASH: splash10-0a4i-0091000000-bfbf03cbe0abf77ca170
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  195.065400 6889.000000 55
  207.065600 125210.000000 999
  208.068900 15976.000000 127
  209.071100 1896.000000 15
  223.060600 1745.000000 14
  275.128000 22920.000000 183
  276.131600 4157.000000 33
  285.112400 5490.000000 44
  303.123000 15497.000000 124
  304.126200 2972.000000 24
  321.133700 15808.000000 126
  322.136700 2879.000000 23
//