MassBank Record: AC000680



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

ACCESSION: AC000680
RECORD_TITLE: Mycophenolic acid; LC-ESI-ITFT; MS2; CE: 55; 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 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$FOCUSED_ION: BASE_PEAK 191.0329 MS$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$SPLASH: splash10-0006-0930000000-494a32c0f0272809a143 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 174.0669 C11H10O2- -9.92 201.0902 C13H13O2- -9.47 203.033 C11H7O4- -9.69 205.0486 C11H9O4- -9.85 215.1061 C14H15O2- -7.7 231.0643 C13H11O4- -8.53 233.0803 C13H13O4- -6.97 245.0805 C14H13O4- -5.81 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 73.0275 4660214.0 55 95.0482 12430832.0 150 107.0481 6921050.0 83 119.0483 4857782.0 58 121.0635 4026391.0 47 133.0636 3150040.75 37 135.0431 10620542.0 128 147.0427 5006274.5 59 148.0509 4013183.25 47 149.0585 5558330.5 66 160.0506 5030821.0 60 161.0585 4530975.5 54 161.0951 6942614.0 83 163.0375 4699791.0 56 164.046 3368390.25 39 173.0586 16126287.0 194 174.0686 2699484.75 31 178.0253 3164129.75 37 179.033 18653928.0 225 187.0744 11606580.0 140 191.0329 82299864.0 999 192.0407 14747537.0 178 201.0921 7575952.5 91 203.035 24258332.0 293 205.0506 24845532.0 300 215.1078 3321468.0 39 231.0663 12979229.0 156 233.0819 3282913.25 38 245.0819 9573728.0 115 //

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