ACCESSION: MSBNK-Eawag-EQ01155405
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 72-726
AC$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: splash10-004i-0191000000-d4b2a0e16de9ca82da45
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
106.0648 C7H8N+ 1 106.0651 -3.14
133.0283 C8H5O2+ 1 133.0284 -1.02
133.0756 C8H9N2+ 1 133.076 -3.06
144.0683 C9H8N2+ 1 144.0682 0.83
152.0618 C12H8+ 1 152.0621 -1.46
153.0694 C12H9+ 1 153.0699 -2.83
155.0859 C12H11+ 1 155.0855 2.45
165.0699 C13H9+ 1 165.0699 0.42
183.0802 C13H11O+ 1 183.0804 -1.37
193.0648 C14H9O+ 1 193.0648 -0.09
211.0754 C14H11O2+ 1 211.0754 0.37
222.1153 C15H14N2+ 1 222.1151 0.9
260.105 C16H12N4+ 2 260.1056 -2.34
261.1134 C16H13N4+ 2 261.1135 -0.16
273.1145 C17H13N4+ 2 273.1135 3.9
275.1291 C17H15N4+ 3 275.1291 0.01
276.1368 C17H16N4+ 2 276.1369 -0.58
277.1397 C11H21N2O6+ 1 277.1394 1.1
287.1288 C18H15N4+ 2 287.1291 -1.12
289.1447 C18H17N4+ 3 289.1448 -0.24
303.1603 C19H19N4+ 3 303.1604 -0.46
305.1763 C19H21N4+ 2 305.1761 0.87
317.1765 C20H21N4+ 2 317.1761 1.46
467.1862 C31H23N4O+ 4 467.1866 -0.87
471.1837 C30H23N4O2+ 3 471.1816 4.63
483.1826 C33H25NO3+ 3 483.1829 -0.56
485.1971 C31H25N4O2+ 3 485.1972 -0.23
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
106.0648 121068.5 6
133.0283 112864.4 6
133.0756 77650.2 4
144.0683 86122.5 4
152.0618 353463 19
153.0694 148855.8 8
155.0859 308368.8 16
165.0699 836525.8 45
183.0802 183648 9
193.0648 1935244.9 104
211.0754 1670730.1 90
222.1153 63455.9 3
260.105 243681.5 13
261.1134 3004925.5 162
273.1145 129678.2 7
275.1291 2302852.5 124
276.1368 18472260 999
277.1397 151420 8
287.1288 351214.2 18
289.1447 4703681.5 254
303.1603 2220291.5 120
305.1763 1114902.2 60
317.1765 300723.4 16
467.1862 969788.5 52
471.1837 135598.7 7
483.1826 65471.4 3
485.1971 568014.4 30
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