ACCESSION: MSBNK-Eawag-EQ01155457
RECORD_TITLE: Telmisartan O-acyl-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 11554
CH$NAME: Telmisartan O-acyl-glucuronide
CH$NAME: 3,4,5-trihydroxy-6-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoyl]oxyoxane-2-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C39H38N4O8
CH$EXACT_MASS: 690.2689642
CH$SMILES: CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C=C(C=C2C)C6=NC7=CC=CC=C7N6C
CH$IUPAC: InChI=1S/C39H38N4O8/c1-4-9-30-41-31-21(2)18-24(36-40-27-12-7-8-13-28(27)42(36)3)19-29(31)43(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)38(49)51-39-34(46)32(44)33(45)35(50-39)37(47)48/h5-8,10-19,32-35,39,44-46H,4,9,20H2,1-3H3,(H,47,48)
CH$LINK: PUBCHEM
CID:71772380
CH$LINK: INCHIKEY
RCOBUBSULFIXAR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
22378897
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 72-724
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.932 min
MS$FOCUSED_ION: BASE_PEAK 689.2621
MS$FOCUSED_ION: PRECURSOR_M/Z 689.2617
MS$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: splash10-00di-0090000000-cc01673045d6fbec91c3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
75.009 C2H3O3- 1 75.0088 2.88
87.0087 C3H3O3- 1 87.0088 -0.97
117.0457 C7H5N2- 1 117.0458 -1.46
131.0613 C8H7N2- 1 131.0615 -1.44
182.0725 C11H8N3- 1 182.0724 0.59
205.077 C14H9N2- 1 205.0771 -0.4
218.0725 C14H8N3- 1 218.0724 0.67
232.0888 C15H10N3- 2 232.088 3.14
245.0825 C15H9N4- 2 245.0833 -3.24
257.0836 C16H9N4- 2 257.0833 1.29
259.099 C16H11N4- 2 259.0989 0.24
270.091 C17H10N4- 2 270.0911 -0.18
271.0988 C17H11N4- 2 271.0989 -0.45
272.1065 C17H12N4- 2 272.1067 -1.06
273.1143 C16H17O4- 2 273.1132 4.02
285.1146 C18H13N4- 3 285.1146 0.13
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
75.009 25313.5 30
87.0087 17431.2 20
117.0457 20826 24
131.0613 38038.1 45
182.0725 27995.9 33
205.077 69285.8 83
218.0725 78208.7 93
232.0888 76230.3 91
245.0825 67091.5 80
257.0836 91226.1 109
259.099 514605.3 617
270.091 272088.8 326
271.0988 832604.2 999
272.1065 272356.8 326
273.1143 24965 29
285.1146 27136 32
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