ACCESSION: MSBNK-Fiocruz-FIO00898
RECORD_TITLE: Mycophenolic-acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_50eV.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 50 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$SPLASH: splash10-0a6r-0900000000-a08356437b9469430396
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  91.056200 1581.000000 22
  103.055200 5357.000000 76
  117.033900 926.000000 13
  121.065200 884.000000 13
  131.049400 6561.000000 93
  135.080500 1399.000000 20
  145.064900 941.000000 13
  149.059900 2156.000000 31
  159.044100 70216.000000 999
  160.047400 8463.000000 120
  175.075100 1047.000000 15
  177.054500 45919.000000 653
  178.057900 4613.000000 66
  179.069900 4056.000000 58
  195.064900 1257.000000 18
  207.065100 13317.000000 189
  208.068200 1754.000000 25
//