ACCESSION: MSBNK-Eawag-EQ01151552
RECORD_TITLE: Losartan-carboxylic acid; 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 11515

CH$NAME: Losartan-carboxylic acid
CH$NAME: Losartan carboxylic acid
CH$NAME: 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₂₁ClN₆O₂
CH$EXACT_MASS: 436.1414516
CH$SMILES: CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)Cl
CH$IUPAC: InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28)
CH$LINK: CHEBI 74125
CH$LINK: PUBCHEM CID:108185
CH$LINK: INCHIKEY ZEUXAIYYDDCIRX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 97264

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-465
AC$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 8.212 min

MS$FOCUSED_ION: BASE_PEAK 435.1339
MS$FOCUSED_ION: PRECURSOR_M/Z 435.1342
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$SPLASH: splash10-0a4i-0900000000-7ed24bad2b831d6f3465
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  113.9994 C4H3ClN2- 1 113.999 3.33
  121.077 C7H9N2- 1 121.0771 -1.29
  157.0537 C7H10ClN2- 2 157.0538 -0.73
  177.0709 C14H9- 1 177.071 -0.36
  179.0865 C14H11- 1 179.0866 -0.67
  270.1166 C19H14N2- 1 270.1162 1.27
  299.1553 C21H19N2- 1 299.1554 -0.26
  327.1607 C21H19N4- 1 327.1615 -2.46
  363.1385 C21H20ClN4- 1 363.1382 0.73
  391.144 C21H20ClN6- 1 391.1443 -0.78
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  113.9994 102352 3
  121.077 106872.3 4
  157.0537 26002520 999
  177.0709 124081.3 4
  179.0865 51707.5 1
  270.1166 104553.8 4
  299.1553 423920.1 16
  327.1607 169225 6
  363.1385 767457.8 29
  391.144 1220215.2 46
//