ACCESSION: MSBNK-Athens_Univ-AU269804
RECORD_TITLE: Mycophenolic acid; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2698

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$EXACT_MASS: 320.1259884
CH$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$LINK: CHEBI 92545
CH$LINK: KEGG C20380
CH$LINK: PUBCHEM CID:446541
CH$LINK: INCHIKEY HPNSFSBZBAHARI-RUDMXATFSA-N
CH$LINK: CHEMSPIDER 393865
CH$LINK: COMPTOX DTXSID4041070

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.802 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 306.0809
MS$FOCUSED_ION: PRECURSOR_M/Z 321.1333
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0a6r-0940000000-42c47841897e281fedc0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  131.0486 C9H7O+ 1 131.0491 -3.91
  135.0796 C9H11O+ 1 135.0804 -6.1
  149.059 C9H9O2+ 1 149.0597 -4.92
  159.0422 C10H7O2+ 1 159.0441 -11.91
  160.0458 C9[13]CH7O2+ 1 160.048 -13.47
  175.0745 C11H11O2+ 1 175.0754 -4.82
  177.0528 C10H9O3+ 1 177.0546 -10.14
  178.0569 C9[13]CH9O3+ 1 178.0585 -8.99
  179.0687 C10H11O3+ 1 179.0703 -8.51
  193.0479 C10H9O4+ 1 193.0495 -8.46
  195.0629 C10H11O4+ 1 195.0652 -11.85
  207.0639 C11H11O4+ 1 207.0652 -6.21
  208.0681 C10[13]CH11O4+ 1 208.0691 -4.98
  215.1051 C14H15O2+ 1 215.1067 -7.3
  270.0903 C16H14O4+ 1 270.0887 5.9
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  131.0486 1380 63
  135.0796 808 36
  149.059 688 31
  159.0422 21828 999
  160.0458 2820 129
  175.0745 552 25
  177.0528 21408 979
  178.0569 2460 112
  179.0687 2104 96
  193.0479 408 18
  195.0629 1396 63
  207.0639 21484 983
  208.0681 2568 117
  215.1051 528 24
  270.0903 300 13
//