MassBank Record: AC000685



 Mycophenolic acid; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+Na]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000685
RECORD_TITLE: Mycophenolic acid; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+Na]+
DATE: 2017.07.07
AUTHORS: , Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE isolated standard

CH$NAME: Mycophenolic acid CH$NAME: Mycophenolate CH$NAME: Myfortic CH$NAME: Melbex CH$NAME: (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C17H20O6 CH$EXACT_MASS: 320.12598 CH$SMILES: CC1=C(C(=C(C2=C1COC2=O)O)C/C=C(\C)/CCC(=O)O)OC CH$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$LINK: INCHIKEY HPNSFSBZBAHARI-RUDMXATFSA-N CH$LINK: CAS 24280-93-1 CH$LINK: PUBCHEM CID:446541 CH$LINK: CHEMSPIDER 393865 CH$LINK: KNAPSACK C00018753 CH$LINK: COMPTOX DTXSID4041070
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55(NCE) AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW_GRADIENT 100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1 AC$CHROMATOGRAPHY: RETENTION_TIME 3.36 AC$CHROMATOGRAPHY: NAPS_RTI 1049 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 229.0483 MS$FOCUSED_ION: PRECURSOR_M/Z 343.1147 MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ MS$DATA_PROCESSING: DEPROFILE Proteowizard MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
PK$SPLASH: splash10-004i-2290000000-37ebc2b855a96d21e390 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 199.0386 C12H7O3+ -1.84 200.1389 C11H20O3+ -9.01 229.0483 C11H10O4Na1+ 5.13 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 54.5624 55309.79296875 75 61.299 50727.59765625 68 70.379 51251.390625 69 93.4026 56688.0 77 105.4824 56235.47265625 76 186.8 69760.9140625 95 199.039 71937.921875 98 200.1407 73135.7890625 99 229.0471 726455.625 999 //

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