ACCESSION: MSBNK-Eawag-EQ01155453
RECORD_TITLE: Telmisartan O-acyl-glucuronide; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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-3292300000-9093fe21716cea6f4e94
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
73.0294 C3H5O2- 1 73.0295 -1.57
75.0087 C2H3O3- 1 75.0088 -0.58
83.0136 C4H3O2- 1 83.0139 -3.61
84.0214 C4H4O2- 1 84.0217 -3
85.0295 C4H5O2- 1 85.0295 -0.06
87.0089 C3H3O3- 1 87.0088 1.31
89.0243 C3H5O3- 1 89.0244 -1.67
95.0138 C5H3O2- 1 95.0139 -0.14
99.0088 C4H3O3- 1 99.0088 0.15
103.0037 C3H3O4- 1 103.0037 0.41
111.0088 C5H3O3- 1 111.0088 0.57
113.0244 C5H5O3- 1 113.0244 0.11
115.0039 C4H3O4- 1 115.0037 2.26
117.0193 C4H5O4- 1 117.0193 -0.48
129.0196 C5H5O4- 1 129.0193 1.81
175.0246 C6H7O6- 1 175.0248 -0.94
287.1302 C18H15N4- 3 287.1302 0.04
288.1333 C12H20N2O6- 1 288.1327 2.19
301.1461 C19H17N4- 2 301.1459 0.7
302.1531 C19H18N4- 2 302.1537 -1.97
303.1614 C19H19N4- 3 303.1615 -0.49
315.162 C22H21NO- 2 315.1629 -2.68
440.2008 C29H28O4- 3 440.1993 3.3
469.2399 C32H29N4- 3 469.2398 0.34
470.2437 C26H34N2O6- 2 470.2422 3.14
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
73.0294 19619.6 5
75.0087 102110 30
83.0136 18905.7 5
84.0214 10185.1 2
85.0295 670625.8 197
87.0089 84623 24
89.0243 76940.9 22
95.0138 202132.1 59
99.0088 199910.1 58
103.0037 86655.4 25
111.0088 17006.9 5
113.0244 471264.2 138
115.0039 72142.3 21
117.0193 88400.8 25
129.0196 54050.9 15
175.0246 38997.8 11
287.1302 3396773.8 999
288.1333 66363 19
301.1461 93492.5 27
302.1531 123533.3 36
303.1614 467803.2 137
315.162 140255.5 41
440.2008 145769.8 42
469.2399 998250 293
470.2437 29246.6 8
//
