MassBank Record: MSBNK-Eawag-EQ01151501
ACCESSION: MSBNK-Eawag-EQ01151501
RECORD_TITLE: Losartan-carboxylic acid; LC-ESI-QFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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: splash10-052r-0090000000-ab28536411fd38a6f9f9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
195.0919 C13H11N2+ 1 195.0917 1.17
203.0582 C8H12ClN2O2+ 1 203.0582 -0.05
207.0916 C14H11N2+ 1 207.0917 -0.51
235.0977 C14H11N4+ 1 235.0978 -0.69
236.1006 C9H12N6O2+ 1 236.1016 -4.19
365.1533 C21H22ClN4+ 1 365.1528 1.38
391.1323 C22H20ClN4O+ 1 391.132 0.66
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
195.0919 313102.3 11
203.0582 1559917.9 55
207.0916 17291118 619
235.0977 27897912 999
236.1006 325618.2 11
365.1533 1292983.6 46
391.1323 495488.2 17
//