ACCESSION: MSBNK-Eawag-EQ01154703
RECORD_TITLE: 6-O-Desmethyl-mycophenolic acid; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+
DATE: 2024.05.08
AUTHORS: C. Meyer [dtc], B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
PUBLICATION: Meyer, C., Stravs, M., Hollender, J.. How Wastewater Reflects Human Metabolism - Suspect Screening of Pharmaceutical Metabolites in Wastewater Influent. doi:10.1021/acs.est.4c00968
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11547

CH$NAME: 6-O-Desmethyl-mycophenolic acid
CH$NAME: 6-(4,6-dihydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₈O₆
CH$EXACT_MASS: 306.1103383
CH$SMILES: CC1=C2COC(=O)C2=C(C(=C1O)CC=C(C)CCC(=O)O)O
CH$IUPAC: InChI=1S/C16H18O6/c1-8(4-6-12(17)18)3-5-10-14(19)9(2)11-7-22-16(21)13(11)15(10)20/h3,19-20H,4-7H2,1-2H3,(H,17,18)
CH$LINK: PUBCHEM CID:57369640
CH$LINK: INCHIKEY MHSRNZSBNXFMLF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 35031787

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-334
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.296 min

MS$FOCUSED_ION: BASE_PEAK 307.1173
MS$FOCUSED_ION: PRECURSOR_M/Z 307.1176
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 3.15.1

PK$SPLASH: splash10-0006-0910000000-8906867f735c3c9ee58b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 -0.76
  69.0697 C5H9+ 1 69.0699 -2.59
  81.0699 C6H9+ 1 81.0699 0.17
  97.0647 C6H9O+ 1 97.0648 -0.56
  109.0647 C7H9O+ 1 109.0648 -0.49
  165.0543 C9H9O3+ 1 165.0546 -1.91
  181.0496 C9H9O4+ 1 181.0495 0.43
  193.0494 C10H9O4+ 1 193.0495 -0.5
  209.0446 C10H9O5+ 1 209.0444 0.57
  245.0806 C14H13O4+ 1 245.0808 -1.14
  247.0964 C14H15O4+ 1 247.0965 -0.3
  253.0865 C16H13O3+ 1 253.0859 2.39
  261.1119 C15H17O4+ 1 261.1121 -0.88
  271.0966 C16H15O4+ 1 271.0965 0.39
  289.1079 C16H17O5+ 1 289.1071 2.83
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  55.0178 155333 3
  69.0697 277936.8 6
  81.0699 490964.2 11
  97.0647 944524.1 21
  109.0647 243387.4 5
  165.0543 272393.9 6
  181.0496 1041539.4 23
  193.0494 43466996 999
  209.0446 536611.5 12
  245.0806 175296.5 4
  247.0964 239593.5 5
  253.0865 194470.5 4
  261.1119 2047314.8 47
  271.0966 2089849.9 48
  289.1079 937615.6 21
//