MassBank Record: MSBNK-Eawag-EQ01152855
ACCESSION: MSBNK-Eawag-EQ01152855
RECORD_TITLE: Phenyl glucuronide; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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-e0b1dcc7bc0ff52c0262
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0188 C3H3O- 1 55.0189 -1.95
57.0346 C3H5O- 1 57.0346 0.43
59.0138 C2H3O2- 1 59.0139 -0.25
67.0189 C4H3O- 1 67.0189 -0.32
68.9981 C3HO2- 1 68.9982 -1.49
71.0139 C3H3O2- 1 71.0139 -0.02
72.9931 C2HO3- 1 72.9931 0.43
73.0295 C3H5O2- 1 73.0295 0.1
75.0088 C2H3O3- 1 75.0088 0.14
83.0138 C4H3O2- 1 83.0139 -0.49
85.0295 C4H5O2- 1 85.0295 0.12
87.0088 C3H3O3- 1 87.0088 -0.09
89.0244 C3H5O3- 1 89.0244 0.21
93.0346 C6H5O- 1 93.0346 -0.26
95.0139 C5H3O2- 1 95.0139 0.43
99.0088 C4H3O3- 1 99.0088 0.69
115.0036 C4H3O4- 1 115.0037 -0.72
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
55.0188 362423 23
57.0346 574506.1 37
59.0138 4252436 278
67.0189 180634.4 11
68.9981 129648.9 8
71.0139 2941707.8 192
72.9931 343759.9 22
73.0295 145193.4 9
75.0088 1046923.8 68
83.0138 92884.4 6
85.0295 849683.4 55
87.0088 1090349.9 71
89.0244 177814.7 11
93.0346 15257295 999
95.0139 226745.6 14
99.0088 781718.7 51
115.0036 67442.3 4
//