ACCESSION: MSBNK-Eawag-EQ01152854
RECORD_TITLE: Phenyl glucuronide; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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-eec47c3510356fee9007
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0189 C3H3O- 1 55.0189 -1.53
57.0346 C3H5O- 1 57.0346 0.37
59.0139 C2H3O2- 1 59.0139 0.07
67.0189 C4H3O- 1 67.0189 -0.55
68.9982 C3HO2- 1 68.9982 -0.16
71.0139 C3H3O2- 1 71.0139 -0.02
72.9931 C2HO3- 1 72.9931 -0.3
73.0296 C3H5O2- 1 73.0295 0.94
75.0088 C2H3O3- 1 75.0088 -0.17
83.0137 C4H3O2- 1 83.0139 -1.31
85.0295 C4H5O2- 1 85.0295 0.03
87.0088 C3H3O3- 1 87.0088 0.26
89.0245 C3H5O3- 1 89.0244 1.16
93.0346 C6H5O- 1 93.0346 0.07
95.0138 C5H3O2- 1 95.0139 -0.3
99.0087 C4H3O3- 1 99.0088 -0.31
103.0036 C3H3O4- 1 103.0037 -1.15
111.0091 C5H3O3- 1 111.0088 3.18
113.0245 C5H5O3- 1 113.0244 0.65
115.0035 C4H3O4- 1 115.0037 -1.65
117.0195 C4H5O4- 1 117.0193 1.08
129.0191 C5H5O4- 1 129.0193 -2.09
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
55.0189 323786.4 23
57.0346 809829.9 59
59.0139 5444655 400
67.0189 221247.8 16
68.9982 194157 14
71.0139 3091131 227
72.9931 448964.9 33
73.0296 301471.2 22
75.0088 1472249.1 108
83.0137 153403.2 11
85.0295 2429403.2 178
87.0088 1485520.8 109
89.0245 743117.3 54
93.0346 13572375 999
95.0138 495514.1 36
99.0087 1576061 116
103.0036 62481.8 4
111.0091 78760.8 5
113.0245 379996.3 27
115.0035 226088.8 16
117.0195 396852.5 29
129.0191 97516 7
//
