ACCESSION: MSBNK-Fiocruz-FIO00896
RECORD_TITLE: Mycophenolic-acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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_30eV.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 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 local
MS$DATA_PROCESSING: WHOLE Mass++ 2.7.4

PK$SPLASH: splash10-0a4i-0190000000-7b9f7e4507df62382526
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  159.043300 20139.000000 85
  177.054200 26671.000000 112
  178.057400 2690.000000 11
  195.064600 12270.000000 52
  207.064800 237858.000000 999
  208.068100 29529.000000 124
  209.070200 3365.000000 14
  275.127200 4276.000000 18
  285.111500 4195.000000 18
//