MassBank Record: AC000678



 Mycophenolic acid; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000678
RECORD_TITLE: Mycophenolic acid; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M-H]-
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 NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30(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$FOCUSED_ION: BASE_PEAK 319.1167 MS$FOCUSED_ION: PRECURSOR_M/Z 319.1192 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: DEPROFILE Proteowizard MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
PK$SPLASH: splash10-014i-0769000000-a2895801f4ce414e9cc0 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 205.0488 C11H9O4- -8.88 207.0647 C11H11O4- -7.59 233.0803 C13H13O4- -6.97 243.101 C15H15O3- -6.85 245.081 C14H13O4- -3.77 269.0803 C16H13O4- -6.04 287.0908 C16H15O5- -5.87 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 179.0329 80006432.0 295 191.0329 107409848.0 397 192.0408 27327912.0 100 205.0506 11075703.0 40 207.0663 11817977.0 42 233.0819 10225652.0 36 243.1027 14515813.0 52 245.0819 8780458.0 31 269.0819 12605740.0 45 275.1275 50271692.0 185 287.0925 89629280.0 331 319.1167 269709888.0 999 //

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