ACCESSION: MSBNK-Eawag-EQ01151502
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-467
AC$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: splash10-0a4r-0190000000-a925d4e4bd762fa1287c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
153.0695 C12H9+ 1 153.0699 -2.43
171.0677 C11H9NO+ 2 171.0679 -0.79
178.0778 C14H10+ 1 178.0777 0.71
180.0806 C13H10N+ 1 180.0808 -0.7
185.0475 C8H10ClN2O+ 2 185.0476 -0.69
190.065 C14H8N+ 1 190.0651 -0.72
191.0723 C14H9N+ 1 191.073 -3.34
192.068 C13H8N2+ 1 192.0682 -0.91
195.0911 C13H11N2+ 1 195.0917 -3.05
203.058 C8H12ClN2O2+ 1 203.0582 -1.02
206.0836 C14H10N2+ 1 206.0838 -1.11
207.0915 C14H11N2+ 1 207.0917 -0.73
235.0977 C14H11N4+ 1 235.0978 -0.62
236.1006 C9H12N6O2+ 1 236.1016 -4.19
365.1519 C21H22ClN4+ 2 365.1528 -2.22
391.1324 C22H20ClN4O+ 1 391.132 0.89
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
153.0695 402235.1 11
171.0677 255697.6 7
178.0778 709082.9 20
180.0806 3391434.5 98
185.0475 343729.3 10
190.065 3252574.2 94
191.0723 364840.3 10
192.068 386548.9 11
195.0911 332034.7 9
203.058 2129787.5 62
206.0836 1400431.8 40
207.0915 34306720 999
235.0977 29155750 849
236.1006 297638.3 8
365.1519 236224.1 6
391.1324 225087.5 6
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