ACCESSION: MSBNK-Eawag-EQ01152851
RECORD_TITLE: Phenyl glucuronide; LC-ESI-QFT; MS2; CE: 15%; 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 11528

CH$NAME: Phenyl glucuronide
CH$NAME: 3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CH$NAME: Phenolic glucuronide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₄O₇
CH$EXACT_MASS: 270.0739528
CH$SMILES: C1=CC=C(C=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O
CH$IUPAC: InChI=1S/C12H14O7/c13-7-8(14)10(11(16)17)19-12(9(7)15)18-6-4-2-1-3-5-6/h1-5,7-10,12-15H,(H,16,17)
CH$LINK: CHEBI 184171
CH$LINK: PUBCHEM CID:3520575
CH$LINK: INCHIKEY WVHAUDNUGBNUDZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2759875

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295
AC$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 2.934 min

MS$FOCUSED_ION: BASE_PEAK 269.0667
MS$FOCUSED_ION: PRECURSOR_M/Z 269.0667
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$SPLASH: splash10-02t9-1890000000-a77a808cc99dd4387877
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0139 C2H3O2- 1 59.0139 0.4
  71.0139 C3H3O2- 1 71.0139 1.27
  75.0087 C2H3O3- 1 75.0088 -0.58
  85.0296 C4H5O2- 1 85.0295 0.83
  87.0086 C3H3O3- 1 87.0088 -1.84
  93.0348 C6H5O- 1 93.0346 2.12
  95.0138 C5H3O2- 1 95.0139 -0.94
  99.0086 C4H3O3- 1 99.0088 -1.54
  103.0038 C3H3O4- 1 103.0037 0.78
  113.0245 C5H5O3- 1 113.0244 0.45
  115.0035 C4H3O4- 1 115.0037 -1.52
  117.0195 C4H5O4- 1 117.0193 1.21
  129.0192 C5H5O4- 1 129.0193 -1.39
  157.0144 C6H5O5- 1 157.0142 0.93
  175.0249 C6H7O6- 1 175.0248 0.37
  251.0564 C12H11O6- 1 251.0561 1.32
  269.0669 C12H13O7- 1 269.0667 0.74
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  59.0139 1034206.2 41
  71.0139 139106.3 5
  75.0087 844817.3 34
  85.0296 1271416.5 51
  87.0086 144947.1 5
  93.0348 631883 25
  95.0138 401363.5 16
  99.0086 884833.2 35
  103.0038 1281140 51
  113.0245 14227507 573
  115.0035 271626.7 10
  117.0195 682001.8 27
  129.0192 516160.7 20
  157.0144 687087.8 27
  175.0249 7032287.5 283
  251.0564 611606.7 24
  269.0669 24794282 999
//