ACCESSION: MSBNK-Eawag-EQ01152852
RECORD_TITLE: Phenyl glucuronide; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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: splash10-03di-9600000000-3741b20a85773e32dd4b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0346 C3H5O- 1 57.0346 0.83
59.0138 C2H3O2- 1 59.0139 -0.18
71.0138 C3H3O2- 1 71.0139 -0.88
72.9931 C2HO3- 1 72.9931 -0.41
73.0293 C3H5O2- 1 73.0295 -2.61
75.0088 C2H3O3- 1 75.0088 -0.17
83.0138 C4H3O2- 1 83.0139 -0.95
85.0295 C4H5O2- 1 85.0295 0.03
87.0088 C3H3O3- 1 87.0088 0.44
89.0243 C3H5O3- 1 89.0244 -0.82
93.0346 C6H5O- 1 93.0346 -0.1
95.0138 C5H3O2- 1 95.0139 -0.7
99.0088 C4H3O3- 1 99.0088 0.38
101.0245 C4H5O3- 1 101.0244 1.15
103.0037 C3H3O4- 1 103.0037 0.41
111.0089 C5H3O3- 1 111.0088 0.84
113.0244 C5H5O3- 1 113.0244 -0.03
115.0037 C4H3O4- 1 115.0037 0.34
117.0194 C4H5O4- 1 117.0193 0.23
129.0194 C5H5O4- 1 129.0193 0.39
175.0248 C6H7O6- 1 175.0248 -0.07
251.0553 C12H11O6- 1 251.0561 -3.06
269.0668 C12H13O7- 1 269.0667 0.52
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
57.0346 474529.4 43
59.0138 4029328.2 372
71.0138 816915.6 75
72.9931 273250.9 25
73.0293 186735.8 17
75.0088 2305082.5 212
83.0138 178481.1 16
85.0295 4866674.5 449
87.0088 1152080.6 106
89.0243 965519.1 89
93.0346 4979605 460
95.0138 1429277.5 132
99.0088 2366726 218
101.0245 115513.6 10
103.0037 986883.4 91
111.0089 131203.4 12
113.0244 10814232 999
115.0037 677427.2 62
117.0194 2083483.9 192
129.0194 1302233.6 120
175.0248 1428124.8 131
251.0553 271181 25
269.0668 1403414.5 129
//
