MassBank Record: SM857754



 Mycophenolic acid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM857754
RECORD_TITLE: Mycophenolic acid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8577

CH$NAME: Mycophenolic acid CH$NAME: (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C17H20O6 CH$EXACT_MASS: 320.12599 CH$SMILES: COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(O)=O 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: CAS 483-60-3 CH$LINK: CHEBI 168396 CH$LINK: KEGG C20380 CH$LINK: PUBCHEM CID:446541 CH$LINK: INCHIKEY HPNSFSBZBAHARI-RUDMXATFSA-N CH$LINK: CHEMSPIDER 393865
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 10.829 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 423.2387 MS$FOCUSED_ION: PRECURSOR_M/Z 319.1187 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-014i-0659000000-ba96d820001d9e786c8d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 133.0658 C9H9O- 1 133.0659 -1.03 135.045 C8H7O2- 1 135.0452 -1.05 137.0246 C7H5O3- 1 137.0244 1.09 137.0607 C8H9O2- 1 137.0608 -0.64 147.0451 C9H7O2- 1 147.0452 -0.64 148.053 C9H8O2- 1 148.053 -0.04 149.0609 C9H9O2- 1 149.0608 0.75 160.0529 C10H8O2- 1 160.053 -0.78 161.0608 C10H9O2- 1 161.0608 0.05 161.0973 C11H13O- 1 161.0972 0.56 163.0401 C9H7O3- 1 163.0401 0.31 163.0766 C10H11O2- 1 163.0765 0.91 164.048 C9H8O3- 1 164.0479 0.65 171.0815 C12H11O- 1 171.0815 -0.33 171.1183 C13H15- 1 171.1179 1.94 173.0609 C11H9O2- 1 173.0608 0.37 173.0972 C12H13O- 1 173.0972 0.15 174.0686 C11H10O2- 1 174.0686 -0.1 177.0194 C9H5O4- 1 177.0193 0.26 177.0555 C10H9O3- 1 177.0557 -1.09 178.0272 C9H6O4- 1 178.0272 0.31 179.035 C9H7O4- 1 179.035 0.11 183.0817 C13H11O- 1 183.0815 0.84 186.0682 C12H10O2- 1 186.0686 -2.09 187.0764 C12H11O2- 1 187.0765 -0.07 188.0847 C12H12O2- 1 188.0843 2.41 189.0919 C12H13O2- 1 189.0921 -0.95 191.035 C10H7O4- 1 191.035 0.28 192.0428 C10H8O4- 1 192.0428 0.16 193.0508 C10H9O4- 1 193.0506 0.75 199.1129 C14H15O- 1 199.1128 0.06 200.0845 C13H12O2- 1 200.0843 0.98 201.0923 C13H13O2- 1 201.0921 1.17 203.0351 C11H7O4- 1 203.035 0.73 204.0427 C11H8O4- 1 204.0428 -0.5 205.0507 C11H9O4- 1 205.0506 0.29 206.0587 C11H10O4- 1 206.0585 1.08 207.0663 C11H11O4- 1 207.0663 -0.06 210.0695 C14H10O2- 1 210.0686 3.98 215.0714 C13H11O3- 1 215.0714 0.02 215.108 C14H15O2- 1 215.1078 0.97 217.0504 C12H9O4- 1 217.0506 -0.91 217.0871 C13H13O3- 1 217.087 0.59 224.0328 C10H8O6- 1 224.0326 0.63 225.0921 C15H13O2- 1 225.0921 -0.17 227.0712 C14H11O3- 1 227.0714 -0.53 228.08 C14H12O3- 1 228.0792 3.39 230.0587 C13H10O4- 1 230.0585 0.89 231.0664 C13H11O4- 1 231.0663 0.72 231.1032 C14H15O3- 1 231.1027 2.27 232.0745 C13H12O4- 1 232.0741 1.67 233.0823 C13H13O4- 1 233.0819 1.51 241.0872 C15H13O3- 1 241.087 0.64 243.0666 C14H11O4- 1 243.0663 1.43 243.1028 C15H15O3- 1 243.1027 0.39 245.082 C14H13O4- 1 245.0819 0.3 258.1266 C16H18O3- 1 258.1261 1.81 259.098 C15H15O4- 1 259.0976 1.76 269.0819 C16H13O4- 1 269.0819 -0.04 275.1291 C16H19O4- 1 275.1289 0.71 285.0771 C16H13O5- 1 285.0768 1.02 287.0925 C16H15O5- 1 287.0925 -0.16 301.1087 C17H17O5- 1 301.1081 1.91 319.1187 C17H19O6- 1 319.1187 -0.11 PK$NUM_PEAK: 64 PK$PEAK: m/z int. rel.int. 133.0658 16736.6 5 135.045 37740.6 12 137.0246 4391.4 1 137.0607 15412.4 5 147.0451 25730 8 148.053 25786.6 8 149.0609 23394.5 7 160.0529 14275.7 4 161.0608 48927.3 15 161.0973 23954.1 7 163.0401 21118.9 6 163.0766 3566 1 164.048 21694 7 171.0815 5035.3 1 171.1183 4212.6 1 173.0609 48840.4 15 173.0972 11661.3 3 174.0686 6759.9 2 177.0194 16334.1 5 177.0555 4783.4 1 178.0272 16227 5 179.035 295558.1 96 183.0817 13666.4 4 186.0682 3210.2 1 187.0764 33967.8 11 188.0847 6599.2 2 189.0919 13926.1 4 191.035 976344.8 318 192.0428 272762.8 88 193.0508 6297 2 199.1129 49674.8 16 200.0845 5482.1 1 201.0923 41052.1 13 203.0351 82625.5 26 204.0427 12145.6 3 205.0507 403065.2 131 206.0587 3188.4 1 207.0663 109090.2 35 210.0695 3289.9 1 215.0714 4830.5 1 215.108 61196.1 19 217.0504 3662.2 1 217.0871 5322.7 1 224.0328 52997.4 17 225.0921 13241.5 4 227.0712 5217.6 1 228.08 4645.7 1 230.0587 3094.3 1 231.0664 52189 17 231.1032 3509.5 1 232.0745 13077.6 4 233.0823 40332.8 13 241.0872 11490.2 3 243.0666 25103.7 8 243.1028 103257.2 33 245.082 104999.8 34 258.1266 3248.9 1 259.098 14522.4 4 269.0819 58813.8 19 275.1291 534425.3 174 285.0771 17014.5 5 287.0925 230221.8 75 301.1087 14493.8 4 319.1187 3063610 999 //