ACCESSION: MSBNK-Athens_Univ-AU269803
RECORD_TITLE: Mycophenolic acid; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 8.819 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$SPLASH: splash10-0a4i-0390000000-a00d8542a1bf5bed94fa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  131.047 C9H7O+ 1 131.0491 -16.04
  135.0802 C9H11O+ 1 135.0804 -1.54
  159.0424 C10H7O2+ 1 159.0441 -10.33
  160.0451 C9[13]CH7O2+ 1 160.048 -17.83
  175.0768 C11H11O2+ 1 175.0754 8.27
  177.0536 C10H9O3+ 1 177.0546 -5.65
  178.0559 C9[13]CH9O3+ 1 178.0585 -14.73
  179.0688 C10H11O3+ 1 179.0703 -7.99
  195.0643 C10H11O4+ 1 195.0652 -4.51
  196.0675 C9[13]CH11O4+ 1 196.0691 -8.35
  207.0643 C11H11O4+ 1 207.0652 -4.45
  208.0676 C10[13]CH11O4+ 1 208.0691 -7.17
  215.1034 C14H15O2+ 1 215.1067 -15.17
  216.1176 C14H16O2+ 1 216.1145 14.27
  219.0621 C12H11O4+ 1 219.0652 -13.86
  233.1055 C10H17O6+ 1 233.102 15.23
  259.0989 C15H15O4+ 1 259.0965 9.27
  261.1107 C15H17O4+ 1 261.1121 -5.65
  270.0881 C16H14O4+ 1 270.0887 -1.9
  275.1273 C16H19O4+ 1 275.1278 -1.81
  285.1128 C17H17O4+ 1 285.1121 2.47
  286.1147 C17H18O4+ 1 286.12 -18.46
  321.1407 C17H21O6+ 1 321.1333 23.21
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  131.047 592 12
  135.0802 360 7
  159.0424 8408 172
  160.0451 580 11
  175.0768 560 11
  177.0536 7168 147
  178.0559 1204 24
  179.0688 640 13
  195.0643 2696 55
  196.0675 372 7
  207.0643 48672 999
  208.0676 7292 149
  215.1034 440 9
  216.1176 332 6
  219.0621 560 11
  233.1055 328 6
  259.0989 332 6
  261.1107 360 7
  270.0881 508 10
  275.1273 792 16
  285.1128 1148 23
  286.1147 444 9
  321.1407 884 18
//