ACCESSION: MSBNK-CASMI_2016-SM857701
RECORD_TITLE: Mycophenolic acid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8577

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$EXACT_MASS: 320.12599
CH$SMILES: COc1c(C)c2COC(=O)c2c(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$LINK: CHEMSPIDER 393865
CH$LINK: COMPTOX DTXSID4041070

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.904 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 423.1689
MS$FOCUSED_ION: PRECURSOR_M/Z 321.1333
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 2.3.1

PK$SPLASH: splash10-0a4i-0294000000-31d6abb5cfcd65770f2c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0181 C3H3O+ 1 55.0178 4.32
  79.0543 C6H7+ 1 79.0542 0.43
  81.0699 C6H9+ 1 81.0699 0.09
  91.0542 C7H7+ 1 91.0542 -0.26
  95.0491 C6H7O+ 1 95.0491 -0.45
  103.0542 C8H7+ 1 103.0542 -0.25
  109.0648 C7H9O+ 1 109.0648 0
  127.0753 C7H11O2+ 1 127.0754 -0.64
  131.0492 C9H7O+ 1 131.0491 0.08
  135.0804 C9H11O+ 1 135.0804 -0.43
  149.0596 C9H9O2+ 1 149.0597 -0.68
  159.044 C10H7O2+ 1 159.0441 -0.4
  161.0598 C10H9O2+ 1 161.0597 0.5
  175.0752 C11H11O2+ 1 175.0754 -1.17
  177.0546 C10H9O3+ 1 177.0546 -0.29
  179.0702 C10H11O3+ 1 179.0703 -0.5
  191.0702 C11H11O3+ 1 191.0703 -0.25
  193.0495 C10H9O4+ 1 193.0495 -0.09
  195.0652 C10H11O4+ 1 195.0652 -0.04
  207.0652 C11H11O4+ 1 207.0652 -0.09
  215.1068 C14H15O2+ 1 215.1067 0.87
  219.0654 C12H11O4+ 1 219.0652 0.82
  221.081 C12H13O4+ 1 221.0808 0.58
  223.0602 C11H11O5+ 1 223.0601 0.46
  239.0913 C12H15O5+ 1 239.0914 -0.61
  239.1063 C16H15O2+ 1 239.1067 -1.36
  241.1223 C16H17O2+ 1 241.1223 0.09
  259.0961 C15H15O4+ 1 259.0965 -1.41
  261.1121 C15H17O4+ 1 261.1121 0.05
  270.0879 C16H14O4+ 1 270.0887 -2.77
  275.1277 C16H19O4+ 1 275.1278 -0.35
  285.1121 C17H17O4+ 1 285.1121 -0.15
  303.1227 C17H19O5+ 1 303.1227 -0.03
  321.1333 C17H21O6+ 1 321.1333 0.06
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  55.0181 88801.8 2
  79.0543 78965.6 2
  81.0699 605455.9 16
  91.0542 394880.1 10
  95.0491 56789.2 1
  103.0542 355416.3 9
  109.0648 189974.7 5
  127.0753 66512.8 1
  131.0492 128883.5 3
  135.0804 318123.5 8
  149.0596 83728.7 2
  159.044 5136482 138
  161.0598 62935.4 1
  175.0752 130543.1 3
  177.0546 5049710 136
  179.0702 230792.5 6
  191.0702 203221 5
  193.0495 116469.3 3
  195.0652 1887041.6 51
  207.0652 36935408 999
  215.1068 252590.3 6
  219.0654 170266.1 4
  221.081 116741 3
  223.0602 362807.4 9
  239.0913 237103.2 6
  239.1063 110737.7 2
  241.1223 99881.2 2
  259.0961 193071.1 5
  261.1121 191876.5 5
  270.0879 111018.2 3
  275.1277 3795040.5 102
  285.1121 1255617.9 33
  303.1227 5550576.5 150
  321.1333 17386288 470
//