ACCESSION: MSBNK-Eawag-EQ01155403
RECORD_TITLE: Telmisartan O-acyl-glucuronide; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-00kb-0000980000-5aac9a07ee2c895f8b48
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  211.0754 C14H11O2+ 1 211.0754 0.29
  276.1369 C17H16N4+ 3 276.1369 -0.03
  289.1453 C18H17N4+ 2 289.1448 1.76
  303.1609 C19H19N4+ 2 303.1604 1.65
  305.1759 C19H21N4+ 2 305.1761 -0.63
  317.1746 C20H21N4+ 3 317.1761 -4.5
  497.2335 C33H29N4O+ 3 497.2336 -0.27
  515.2442 C33H31N4O2+ 3 515.2442 0.02
  516.248 C27H36N2O8+ 2 516.2466 2.7
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  211.0754 670243.2 28
  276.1369 1585672.2 67
  289.1453 307704.9 13
  303.1609 194560.1 8
  305.1759 1018381.6 43
  317.1746 290119.6 12
  497.2335 23513268 999
  515.2442 23146198 983
  516.248 353429.3 15
//