ACCESSION: MSBNK-Eawag-EQ01155452
RECORD_TITLE: Telmisartan O-acyl-glucuronide; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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: splash10-02t9-3613920000-455dfd4dbeeae2d6edd7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
75.0087 C2H3O3- 1 75.0088 -0.98
85.0295 C4H5O2- 1 85.0295 -0.33
87.0086 C3H3O3- 1 87.0088 -2.11
95.0138 C5H3O2- 1 95.0139 -0.38
99.0088 C4H3O3- 1 99.0088 -0.16
103.0037 C3H3O4- 1 103.0037 0.19
113.0244 C5H5O3- 1 113.0244 0.04
115.0038 C4H3O4- 1 115.0037 0.74
117.0192 C4H5O4- 1 117.0193 -0.87
129.0195 C5H5O4- 1 129.0193 1.22
157.014 C6H5O5- 1 157.0142 -1.59
175.0249 C6H7O6- 1 175.0248 0.46
287.1301 C18H15N4- 2 287.1302 -0.38
301.1469 C19H17N4- 2 301.1459 3.43
302.1537 C19H18N4- 3 302.1537 0.15
303.161 C19H19N4- 2 303.1615 -1.6
315.1615 C22H21NO- 3 315.1629 -4.42
426.1847 C31H24NO- 3 426.1863 -3.74
469.2398 C32H29N4- 3 469.2398 0.08
470.242 C26H34N2O6- 1 470.2422 -0.55
513.2298 C33H29N4O2- 3 513.2296 0.43
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
75.0087 97181.8 32
85.0295 557327.4 183
87.0086 47579.4 15
95.0138 196438.2 64
99.0088 218829.7 72
103.0037 150994.1 49
113.0244 1493168 492
115.0038 57629.1 19
117.0192 97417.1 32
129.0195 77944.1 25
157.014 26491.8 8
175.0249 301141.6 99
287.1301 689517.5 227
301.1469 53856.8 17
302.1537 955133.3 315
303.161 107056.5 35
315.1615 73650 24
426.1847 163860.7 54
469.2398 3027815.8 999
470.242 80678.6 26
513.2298 840924.8 277
//
