ACCESSION: MSBNK-Athens_Univ-AU269802
RECORD_TITLE: Mycophenolic acid; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 8.779 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$FOCUSED_ION: BASE_PEAK 306.0812
MS$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$SPLASH: splash10-0a4i-0091000000-b06c1f816f98613abe0b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  159.0435 C10H7O2+ 1 159.0441 -3.78
  177.0545 C10H9O3+ 1 177.0546 -0.88
  195.0645 C10H11O4+ 1 195.0652 -3.61
  196.0687 C9[13]CH11O4+ 1 196.0691 -2.1
  207.0645 C11H11O4+ 1 207.0652 -3.34
  208.0679 C10[13]CH11O4+ 1 208.0691 -5.67
  219.0654 C12H11O4+ 1 219.0652 0.77
  223.0572 C11H11O5+ 1 223.0601 -12.99
  259.0973 C15H15O4+ 1 259.0965 3.33
  261.1127 C15H17O4+ 1 261.1121 2.35
  275.1277 C16H19O4+ 1 275.1278 -0.26
  276.1302 C15[13]CH19O4+ 1 276.1317 -5.44
  285.1108 C17H17O4+ 1 285.1121 -4.71
  286.1152 C16[13]CH17O4+ 1 286.116 -3.09
  303.1221 C17H19O5+ 1 303.1227 -2.12
  304.1252 C16[13]CH19O5+ 1 304.1266 -4.52
  321.1342 C17H21O6+ 1 321.1333 3.04
  322.1361 C16[13]CH21O6+ 1 322.1372 -3.47
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  159.0435 1436 17
  177.0545 1612 20
  195.0645 3820 47
  196.0687 544 6
  207.0645 80212 999
  208.0679 10632 132
  219.0654 684 8
  223.0572 624 7
  259.0973 680 8
  261.1127 620 7
  275.1277 9580 119
  276.1302 2284 28
  285.1108 2904 36
  286.1152 780 9
  303.1221 5320 66
  304.1252 1504 18
  321.1342 6100 75
  322.1361 1416 17
//