ACCESSION: MSBNK-Athens_Univ-AU269805
RECORD_TITLE: Mycophenolic acid; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 8.784 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$FOCUSED_ION: BASE_PEAK 306.081
MS$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$SPLASH: splash10-0a4i-0900000000-44a56d6d1c210767a0d1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  131.048 C9H7O+ 1 131.0491 -8.74
  132.051 C8[13]CH7O+ 1 132.053 -15.44
  135.0796 C9H11O+ 1 135.0804 -6.28
  145.0633 C10H9O+ 1 145.0648 -10.32
  149.0589 C9H9O2+ 1 149.0597 -5.24
  159.0427 C10H7O2+ 1 159.0441 -8.67
  160.0463 C9[13]CH7O2+ 1 160.048 -10.43
  161.0567 C10H9O2+ 1 161.0597 -18.71
  177.0534 C10H9O3+ 1 177.0546 -7.1
  178.0571 C9[13]CH9O3+ 1 178.0585 -7.73
  179.069 C10H11O3+ 1 179.0703 -7.26
  195.067 C10H11O4+ 1 195.0652 9.14
  207.0644 C11H11O4+ 1 207.0652 -3.88
  208.0667 C10[13]CH11O4+ 1 208.0691 -11.37
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  131.048 2752 114
  132.051 432 17
  135.0796 688 28
  145.0633 756 31
  149.0589 616 25
  159.0427 24088 999
  160.0463 2964 122
  161.0567 336 13
  177.0534 13052 541
  178.0571 1516 62
  179.069 2404 99
  195.067 324 13
  207.0644 4096 169
  208.0667 592 24
//