ACCESSION: MSBNK-Eawag-EQ01151503
RECORD_TITLE: Losartan-carboxylic acid; 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 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 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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-467
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.222 min
MS$FOCUSED_ION: BASE_PEAK 437.1482
MS$FOCUSED_ION: PRECURSOR_M/Z 437.1487
MS$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-0980000000-b137692b65ef511cee57
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
80.0494 C5H6N+ 1 80.0495 -1.27
115.0538 C9H7+ 1 115.0542 -3.85
129.0446 C8H5N2+ 1 129.0447 -0.87
140.0497 C10H6N+ 1 140.0495 1.76
153.0697 C12H9+ 1 153.0699 -1.03
163.0547 C13H7+ 1 163.0542 3.01
165.0695 C13H9+ 1 165.0699 -2.45
167.0728 C12H9N+ 1 167.073 -0.73
171.0678 C11H9NO+ 2 171.0679 -0.16
178.0784 C14H10+ 1 178.0777 3.71
180.0806 C13H10N+ 1 180.0808 -0.7
185.0476 C8H10ClN2O+ 2 185.0476 -0.11
190.0651 C14H8N+ 1 190.0651 -0.23
191.0726 C14H9N+ 1 191.073 -1.98
192.0678 C13H8N2+ 1 192.0682 -2.34
203.0581 C8H12ClN2O2+ 1 203.0582 -0.35
205.0764 C14H9N2+ 1 205.076 1.92
206.0837 C14H10N2+ 1 206.0838 -0.52
207.0916 C14H11N2+ 1 207.0917 -0.29
235.0979 C14H11N4+ 1 235.0978 0.35
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
80.0494 320498.2 11
115.0538 354798.1 12
129.0446 276918.2 10
140.0497 828151.2 30
153.0697 2776542.5 101
163.0547 695368.1 25
165.0695 156744.1 5
167.0728 507821.2 18
171.0678 128701.8 4
178.0784 3831696.2 139
180.0806 13598874 495
185.0476 869806.2 31
190.0651 12079954 439
191.0726 1507121 54
192.0678 2681650 97
203.0581 1315982.2 47
205.0764 1034815.8 37
206.0837 7663772.5 279
207.0916 27434082 999
235.0979 2447756 89
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