ACCESSION: MSBNK-Eawag-EQ01152856
RECORD_TITLE: Phenyl glucuronide; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0006-9000000000-d78e53a65363736dceb3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0188 C3H3O- 1 55.0189 -2.08
  57.0345 C3H5O- 1 57.0346 -0.91
  59.0139 C2H3O2- 1 59.0139 0.01
  65.0396 C5H5- 1 65.0397 -1.15
  67.0189 C4H3O- 1 67.0189 -0.89
  68.9982 C3HO2- 1 68.9982 -0.38
  71.0139 C3H3O2- 1 71.0139 0.3
  72.9931 C2HO3- 1 72.9931 -0.51
  75.0087 C2H3O3- 1 75.0088 -0.78
  85.0295 C4H5O2- 1 85.0295 -0.51
  87.0087 C3H3O3- 1 87.0088 -0.27
  93.0346 C6H5O- 1 93.0346 0.07
  99.0085 C4H3O3- 1 99.0088 -3.01
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  55.0188 406281.4 22
  57.0345 337902.2 18
  59.0139 3562433 195
  65.0396 150881.7 8
  67.0189 192715.8 10
  68.9982 149557.3 8
  71.0139 2149751.5 117
  72.9931 406693.1 22
  75.0087 887772.2 48
  85.0295 306626.1 16
  87.0087 770776.1 42
  93.0346 18214238 999
  99.0085 331302.1 18
//