ACCESSION: MSBNK-Eawag-EQ01152853
RECORD_TITLE: Phenyl glucuronide; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: splash10-052o-9100000000-e5becf36bd1e5cb5c436
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0189 C3H3O- 1 55.0189 -0.14
57.0346 C3H5O- 1 57.0346 -0.44
59.0138 C2H3O2- 1 59.0139 -0.18
67.0189 C4H3O- 1 67.0189 -0.32
68.9983 C3HO2- 1 68.9982 1.28
71.0139 C3H3O2- 1 71.0139 0.19
72.9931 C2HO3- 1 72.9931 -0.62
73.0295 C3H5O2- 1 73.0295 -0.21
75.0087 C2H3O3- 1 75.0088 -0.27
83.0139 C4H3O2- 1 83.0139 0.52
85.0295 C4H5O2- 1 85.0295 0.03
87.0087 C3H3O3- 1 87.0088 -0.53
89.0244 C3H5O3- 1 89.0244 0.3
93.0346 C6H5O- 1 93.0346 -0.1
95.0138 C5H3O2- 1 95.0139 -0.22
99.0087 C4H3O3- 1 99.0088 -0.31
101.0245 C4H5O3- 1 101.0244 0.54
103.0037 C3H3O4- 1 103.0037 0.56
111.009 C5H3O3- 1 111.0088 2.01
113.0244 C5H5O3- 1 113.0244 -0.16
115.004 C4H3O4- 1 115.0037 2.33
117.0193 C4H5O4- 1 117.0193 -0.22
129.0197 C5H5O4- 1 129.0193 2.75
157.0148 C6H5O5- 1 157.0142 3.56
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
55.0189 153160 14
57.0346 804302.1 78
59.0138 5691231 557
67.0189 194503 19
68.9983 115049 11
71.0139 2432615 238
72.9931 439847.9 43
73.0295 315222.8 30
75.0087 2035658.2 199
83.0139 190314.8 18
85.0295 4511934.5 441
87.0087 1481014.6 145
89.0244 1560184 152
93.0346 10203351 999
95.0138 1151569.9 112
99.0087 2208218.2 216
101.0245 97611.8 9
103.0037 278559.9 27
111.009 171113.1 16
113.0244 2421628.8 237
115.004 547303 53
117.0193 1176022.9 115
129.0197 473963.4 46
157.0148 118397.8 11
//
