MassBank Record: UF412854



 Mycophenolic acid; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF412854
RECORD_TITLE: Mycophenolic acid; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M-H]-
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4128

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$EXACT_MASS: 320.1260 CH$SMILES: COC1=C(C)C2=C(C(=O)OC2)C(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: LTQ Orbitrap XL 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 23.906 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 212.9995 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$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-002r-0490000000-d857a6e047fc52e09e65 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 179.035 C9H7O4- 1 179.035 0.17 191.035 C10H7O4- 1 191.035 0.23 243.1033 C15H15O3- 1 243.1027 2.48 269.0825 C16H13O4- 1 269.0819 2.1 275.129 C16H19O4- 1 275.1289 0.48 287.0925 C16H15O5- 1 287.0925 0.1 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 179.035 35791.6 416 191.035 29920.2 348 243.1033 6366.1 74 269.0825 5256 61 275.129 25504.9 296 287.0925 85820.2 999 //