ACCESSION: MSBNK-Eawag-EQ01155456
RECORD_TITLE: Telmisartan O-acyl-glucuronide; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: splash10-00di-0090000000-797e4373d01124dd2065
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
75.0087 C2H3O3- 1 75.0088 -0.37
84.0216 C4H4O2- 1 84.0217 -0.73
85.0296 C4H5O2- 1 85.0295 0.74
87.0088 C3H3O3- 1 87.0088 -0.18
99.0088 C4H3O3- 1 99.0088 -0.08
259.0989 C16H11N4- 2 259.0989 -0.23
260.1069 C16H12N4- 2 260.1067 0.66
270.0918 C17H10N4- 2 270.0911 2.64
271.0989 C17H11N4- 2 271.0989 -0.23
272.1068 C17H12N4- 2 272.1067 0.18
273.1126 C16H17O4- 2 273.1132 -2.24
274.1225 C17H14N4- 2 274.1224 0.53
285.1151 C18H13N4- 2 285.1146 1.84
286.1225 C18H14N4- 3 286.1224 0.3
287.1302 C18H15N4- 3 287.1302 0.04
301.1465 C19H17N4- 2 301.1459 2.22
303.1619 C19H19N4- 2 303.1615 1.32
410.1553 C28H18N4- 3 410.1537 3.83
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
75.0087 61015 36
84.0216 19565.5 11
85.0296 62919 38
87.0088 67774.3 41
99.0088 56039.6 33
259.0989 519540.7 314
260.1069 202752.5 122
270.0918 10955.1 6
271.0989 315001.2 190
272.1068 1649432 999
273.1126 58383.9 35
274.1225 178231.2 107
285.1151 43439 26
286.1225 44521.2 26
287.1302 864059.1 523
301.1465 19593.9 11
303.1619 75278.7 45
410.1553 38061.8 23
//
