ACCESSION: MSBNK-Eawag-EQ01151504
RECORD_TITLE: Losartan-carboxylic acid; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-0536-0930000000-05ad1e7f926605cdb5fd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0415 C4H5N+ 1 67.0417 -2.3
77.0386 C6H5+ 1 77.0386 0.27
80.0494 C5H6N+ 1 80.0495 -1.27
105.0445 C6H5N2+ 1 105.0447 -1.78
115.0543 C9H7+ 1 115.0542 0.33
129.0447 C8H5N2+ 1 129.0447 0.19
140.0494 C10H6N+ 1 140.0495 -0.53
141.0701 C11H9+ 1 141.0699 1.85
152.0619 C12H8+ 1 152.0621 -1.06
153.0697 C12H9+ 1 153.0699 -0.93
163.0543 C13H7+ 1 163.0542 0.67
165.0704 C13H9+ 1 165.0699 3.28
166.0652 C12H8N+ 1 166.0651 0.63
167.0725 C12H9N+ 1 167.073 -2.65
168.0681 C11H8N2+ 1 168.0682 -0.51
178.0784 C14H10+ 1 178.0777 3.88
180.0807 C13H10N+ 1 180.0808 -0.53
185.0474 C8H10ClN2O+ 2 185.0476 -1.43
190.065 C14H8N+ 1 190.0651 -0.55
191.0728 C14H9N+ 1 191.073 -0.54
192.068 C13H8N2+ 1 192.0682 -0.83
196.076 C10H13ClN2+ 2 196.0762 -0.89
203.0579 C8H12ClN2O2+ 1 203.0582 -1.47
205.0759 C14H9N2+ 1 205.076 -0.68
206.0837 C14H10N2+ 1 206.0838 -0.67
207.0916 C14H11N2+ 1 207.0917 -0.59
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
67.0415 232544.3 15
77.0386 273793.3 18
80.0494 472360.5 31
105.0445 359502.7 23
115.0543 491838.9 32
129.0447 213615.9 14
140.0494 1269123.4 84
141.0701 191475.6 12
152.0619 765406.9 50
153.0697 6712263 444
163.0543 1249612.1 82
165.0704 512689.1 33
166.0652 313046.8 20
167.0725 748345.9 49
168.0681 193033.9 12
178.0784 6494010 430
180.0807 15085495 999
185.0474 946634.2 62
190.065 13699792 907
191.0728 3045270.5 201
192.068 5185530.5 343
196.076 312700.9 20
203.0579 1036098.9 68
205.0759 3214269.8 212
206.0837 8625930 571
207.0916 7893439 522
//
