ACCESSION: MSBNK-Eawag-EQ01155454
RECORD_TITLE: Telmisartan O-acyl-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-000i-2091000000-0406993e9f5b5435e82b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
73.0295 C3H5O2- 1 73.0295 -0.1
75.0088 C2H3O3- 1 75.0088 0.34
83.0138 C4H3O2- 1 83.0139 -0.67
84.0215 C4H4O2- 1 84.0217 -2.18
85.0295 C4H5O2- 1 85.0295 -0.24
87.0086 C3H3O3- 1 87.0088 -1.41
89.0244 C3H5O3- 1 89.0244 0.04
95.0137 C5H3O2- 1 95.0139 -1.26
99.0088 C4H3O3- 1 99.0088 -0.16
103.0037 C3H3O4- 1 103.0037 -0.04
113.0246 C5H5O3- 1 113.0244 1.19
115.0035 C4H3O4- 1 115.0037 -1.25
117.0191 C4H5O4- 1 117.0193 -2.05
129.0196 C5H5O4- 1 129.0193 1.69
272.1067 C17H12N4- 2 272.1067 -0.27
285.1143 C18H13N4- 2 285.1146 -1.05
286.1224 C18H14N4- 3 286.1224 -0.13
287.1302 C18H15N4- 3 287.1302 0.04
288.1345 C15H18N3O3- 1 288.1354 -2.88
303.1616 C19H19N4- 3 303.1615 0.11
410.1551 C28H18N4- 3 410.1537 3.46
439.193 C29H27O4- 3 439.1915 3.34
440.2 C29H28O4- 4 440.1993 1.5
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
73.0295 17624.8 5
75.0088 80004.9 23
83.0138 19944.9 5
84.0215 21837.6 6
85.0295 437647.8 130
87.0086 93044.8 27
89.0244 41518.7 12
95.0137 81070 24
99.0088 148548.2 44
103.0037 33032.5 9
113.0246 93959.9 27
115.0035 29485.1 8
117.0191 41152.6 12
129.0196 15965.9 4
272.1067 79929.6 23
285.1143 11476.3 3
286.1224 15134.9 4
287.1302 3361211.2 999
288.1345 60777.1 18
303.1616 694996.9 206
410.1551 16069.6 4
439.193 88597 26
440.2 32253.1 9
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