ACCESSION: MSBNK-Eawag-EQ01155404
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 72-726
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.944 min
MS$FOCUSED_ION: BASE_PEAK 346.1415
MS$FOCUSED_ION: PRECURSOR_M/Z 691.2762
MS$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: splash10-004j-0091400000-0b017b6956f59d4ae698
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
152.0618 C12H8+ 1 152.0621 -1.96
183.0804 C13H11O+ 1 183.0804 -0.04
193.0648 C14H9O+ 1 193.0648 0.07
211.0754 C14H11O2+ 1 211.0754 0.15
262.1209 C16H14N4+ 2 262.1213 -1.49
275.1286 C17H15N4+ 2 275.1291 -1.87
276.1368 C17H16N4+ 2 276.1369 -0.36
277.1393 C11H21N2O6+ 1 277.1394 -0.44
288.1363 C18H16N4+ 2 288.1369 -2.11
289.1447 C18H17N4+ 3 289.1448 -0.24
303.1606 C19H19N4+ 3 303.1604 0.44
305.176 C19H21N4+ 3 305.1761 -0.13
317.176 C20H21N4+ 3 317.1761 -0.36
455.1847 C27H25N3O4+ 3 455.184 1.68
467.1864 C31H23N4O+ 3 467.1866 -0.41
471.1801 C30H23N4O2+ 3 471.1816 -3.07
485.197 C31H25N4O2+ 3 485.1972 -0.36
497.2336 C33H29N4O+ 3 497.2336 -0.02
515.2447 C33H31N4O2+ 3 515.2442 1.09
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
152.0618 80606 4
183.0804 82907.4 4
193.0648 2471432 134
211.0754 2237630 122
262.1209 207875.8 11
275.1286 673587.1 36
276.1368 18315834 999
277.1393 172456 9
288.1363 99159.2 5
289.1447 3512319.2 191
303.1606 1818793.8 99
305.176 1832286.4 99
317.176 913885.2 49
455.1847 272725 14
467.1864 1123438.4 61
471.1801 76045.4 4
485.197 453256.5 24
497.2336 10143065 553
515.2447 1033417.7 56
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