ACCESSION: MSBNK-Eawag-EQ01152857
RECORD_TITLE: Phenyl glucuronide; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-0006-9000000000-0f32985137e5ef4c1559
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0189 C3H3O- 1 55.0189 -0.28
  59.0138 C2H3O2- 1 59.0139 -0.44
  65.0397 C5H5- 1 65.0397 0.49
  67.0191 C4H3O- 1 67.0189 2.41
  68.9979 C3HO2- 1 68.9982 -4.58
  71.0138 C3H3O2- 1 71.0139 -0.34
  72.9931 C2HO3- 1 72.9931 -0.62
  75.009 C2H3O3- 1 75.0088 2.48
  87.0087 C3H3O3- 1 87.0088 -0.88
  93.0346 C6H5O- 1 93.0346 -0.1
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  55.0189 191424.5 12
  59.0138 1535055.4 98
  65.0397 835621.1 53
  67.0191 67444.3 4
  68.9979 104258.2 6
  71.0138 680634.4 43
  72.9931 90422.1 5
  75.009 271977.7 17
  87.0087 183340.2 11
  93.0346 15581219 999
//