MassBank Record: AU228058



 Losartan; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU228058
RECORD_TITLE: Losartan; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M-H]-
DATE: 2018.12.20
AUTHORS: , Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2280

CH$NAME: Losartan CH$NAME: [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C22H23ClN6O CH$EXACT_MASS: 422.1621870 CH$SMILES: CCCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)CO)Cl CH$IUPAC: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) CH$LINK: CAS 114798-26-4 CH$LINK: CHEBI 6541 CH$LINK: KEGG C07072 CH$LINK: PUBCHEM CID:3961 CH$LINK: INCHIKEY PSIFNNKUMBGKDQ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3824 CH$LINK: COMPTOX DTXSID7023227
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 7.978 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate
MS$FOCUSED_ION: BASE_PEAK 421.1534 MS$FOCUSED_ION: PRECURSOR_M/Z 421.1549 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0
PK$SPLASH: splash10-00di-0901700000-a33c045de2843758d6bb PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 127.0071 C5H4ClN2- 2 127.0068 2.26 155.0387 C7H8ClN2- 3 155.0381 3.28 156.0444 C8H4N4- 3 156.0441 1.56 157.0524 C8H5N4- 3 157.052 2.99 179.0867 C14H11- 2 179.0866 0.58 187.0635 C6H10ClN5- 3 187.063 2.55 188.0344 C5H7ClN5O- 2 188.0345 -0.11 195.0825 C11H14ClN- 3 195.082 2.65 335.1288 C22H15N4- 3 335.1302 -4.3 363.1356 C22H15N6- 3 363.1364 -2.25 421.1539 C22H22ClN6O- 1 421.1549 -2.47 422.1586 C21[13]CH22ClN6O- 1 422.1577 2.16 423.1468 C22H22[37]ClN6O- 1 423.1514 -10.9 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 127.0071 1000 328 155.0387 376 123 156.0444 572 187 157.0524 792 259 179.0867 1280 420 187.0635 940 308 188.0344 416 136 195.0825 508 166 335.1288 908 297 363.1356 308 101 421.1539 3044 999 422.1586 836 274 423.1468 1136 372 //

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