ACCESSION: MSBNK-Eawag-EQ01155451
RECORD_TITLE: Telmisartan O-acyl-glucuronide; LC-ESI-QFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-03di-0600090000-c0cd0c9b9708d711043f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  75.0089 C2H3O3- 1 75.0088 1.56
  85.0295 C4H5O2- 1 85.0295 -0.33
  95.014 C5H3O2- 1 95.0139 1.31
  99.0088 C4H3O3- 1 99.0088 0.69
  103.0037 C3H3O4- 1 103.0037 0.63
  113.0245 C5H5O3- 1 113.0244 0.31
  117.0196 C4H5O4- 1 117.0193 1.86
  129.0194 C5H5O4- 1 129.0193 0.51
  157.0138 C6H5O5- 1 157.0142 -2.95
  175.0248 C6H7O6- 1 175.0248 0.02
  469.239 C31H33O4- 4 469.2384 1.18
  513.2299 C33H29N4O2- 3 513.2296 0.67
  514.2334 C27H34N2O8- 2 514.2321 2.64
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  75.0089 33221.7 5
  85.0295 136010.2 23
  95.014 61740.7 10
  99.0088 60378.7 10
  103.0037 151788.9 26
  113.0245 1705034.1 293
  117.0196 26711.6 4
  129.0194 28695.4 4
  157.0138 53750.6 9
  175.0248 2223806 382
  469.239 68821.9 11
  513.2299 5812236 999
  514.2334 128967.5 22
//