ACCESSION: MSBNK-Eawag-EQ01155455
RECORD_TITLE: Telmisartan O-acyl-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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-1091000000-b4c12b6a6a97c3b21632
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
75.0087 C2H3O3- 1 75.0088 -0.98
83.0136 C4H3O2- 1 83.0139 -3.24
84.0218 C4H4O2- 1 84.0217 1.54
85.0295 C4H5O2- 1 85.0295 -0.51
87.0087 C3H3O3- 1 87.0088 -0.44
89.0243 C3H5O3- 1 89.0244 -0.9
95.0141 C5H3O2- 1 95.0139 2.67
99.0087 C4H3O3- 1 99.0088 -0.23
113.0243 C5H5O3- 1 113.0244 -0.63
259.0988 C16H11N4- 2 259.0989 -0.47
260.1068 C16H12N4- 2 260.1067 0.31
271.0987 C17H11N4- 2 271.0989 -0.79
272.1068 C17H12N4- 2 272.1067 0.29
273.1132 C16H17O4- 2 273.1132 -0.11
274.1224 C17H14N4- 2 274.1224 -0.14
275.1296 C17H15N4- 2 275.1302 -2.4
285.1137 C18H13N4- 2 285.1146 -2.98
287.1302 C18H15N4- 3 287.1302 0.04
288.1357 C15H18N3O3- 2 288.1354 1.04
301.1464 C19H17N4- 2 301.1459 1.91
303.1615 C19H19N4- 3 303.1615 -0.09
439.1924 C29H27O4- 3 439.1915 2.02
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
75.0087 83425.8 35
83.0136 10046.5 4
84.0218 19289.5 8
85.0295 196181.9 84
87.0087 86894.6 37
89.0243 18240.3 7
95.0141 33503.7 14
99.0087 87670.4 37
113.0243 21182 9
259.0988 130482.2 55
260.1068 117011.1 50
271.0987 33242.4 14
272.1068 841699.9 360
273.1132 27119 11
274.1224 211328.9 90
275.1296 19673.6 8
285.1137 19755.2 8
287.1302 2332593.2 999
288.1357 74517.7 31
301.1464 77088.6 33
303.1615 450784.6 193
439.1924 58675.4 25
//
