MassBank Record: AC000679



 Mycophenolic acid; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000679
RECORD_TITLE: Mycophenolic acid; LC-ESI-ITFT; MS2; CE: 40; 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 40(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$FOCUSED_ION: BASE_PEAK 191.033 MS$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$SPLASH: splash10-0006-0951000000-42e35de91e02a01a1c2e PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 199.1111 C14H15O1- -8.77 201.0909 C13H13O2- -5.99 203.0332 C11H7O4- -8.71 205.0487 C11H9O4- -9.36 207.0645 C11H11O4- -8.56 215.1057 C14H15O2- -9.56 224.0311 C10H8O6- -6.76 225.0905 C15H13O2- -7.13 231.0645 C13H11O4- -7.67 233.0801 C13H13O4- -7.83 243.1006 C15H15O3- -8.5 245.0803 C14H13O4- -6.63 269.0801 C16H13O4- -6.78 287.0907 C16H15O5- -6.22 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 73.0275 6935372.0 38 95.0481 12774544.0 72 135.043 9456760.0 53 148.0508 6002597.0 33 161.0954 6090238.5 33 173.0585 6677244.0 37 179.0329 82734184.0 473 189.0899 8098349.5 45 191.033 174397568.0 999 192.0407 53142396.0 303 199.1128 6965676.5 38 201.0921 5884524.0 32 203.035 13613802.0 77 205.0506 26316874.0 149 207.0663 8678607.0 48 215.1078 11704857.0 66 224.0326 7875442.0 44 225.0921 5644981.0 31 231.0663 10168221.0 57 233.0819 17516948.0 99 243.1027 11934809.0 67 245.0819 17413530.0 98 269.0819 12619823.0 71 275.1276 16736827.0 94 287.0925 37943816.0 216 319.1167 56154208.0 320 //

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