MassBank Record: EQ279404



 Losartan; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
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ACCESSION: EQ279404
RECORD_TITLE: Losartan; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2794

CH$NAME: Losartan CH$NAME: [2-butyl-5-chloranyl-3-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C22H23ClN6O CH$EXACT_MASS: 421.15436 CH$SMILES: Clc1nc(n(c1CO)Cc4ccc(c2ccccc2c3[nH]nnn3)cc4)CCCC 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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$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 35000 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 8.9 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 423.1691 MS$FOCUSED_ION: PRECURSOR_M/Z 423.1695 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 1.9.6
PK$SPLASH: splash10-0a59-0960000000-a24e287a018dae01dd0d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0385 C4H5+ 1 53.0386 -0.69 54.0337 C3H4N+ 1 54.0338 -1.58 55.0542 C4H7+ 1 55.0542 -0.3 57.0698 C4H9+ 1 57.0699 -1.34 60.9839 C2H2Cl+ 1 60.984 -1.38 67.0416 C4H5N+ 1 67.0417 -1.2 67.0542 C5H7+ 1 67.0542 -0.99 77.0384 C6H5+ 1 77.0386 -1.77 79.0542 C6H7+ 1 79.0542 -0.84 80.0494 C5H6N+ 1 80.0495 -0.94 81.0697 C6H9+ 1 81.0699 -2.43 83.0855 C6H11+ 1 83.0855 -0.8 84.0807 C5H10N+ 1 84.0808 -0.31 87.9947 C3H3ClN+ 2 87.9949 -1.17 91.0542 C7H7+ 1 91.0542 -0.29 93.0573 C6H7N+ 1 93.0573 -0.44 95.0491 C6H7O+ 1 95.0491 -0.75 96.0443 C5H6NO+ 1 96.0444 -0.94 102.0105 C4H5ClN+ 2 102.0105 -0.52 104.0494 C7H6N+ 1 104.0495 -0.53 105.0447 C6H5N2+ 1 105.0447 -0.42 107.0605 C6H7N2+ 1 107.0604 0.7 108.0807 C7H10N+ 1 108.0808 -0.79 115.0057 C4H4ClN2+ 2 115.0058 -0.11 115.0542 C9H7+ 1 115.0542 -0.67 116.0494 C8H6N+ 1 116.0495 -1 117.0574 C8H7N+ 1 117.0573 0.85 122.0601 C7H8NO+ 2 122.06 0.16 128.0494 C9H6N+ 1 128.0495 -0.75 129.0213 C5H6ClN2+ 2 129.0214 -0.56 129.0446 C8H5N2+ 1 129.0447 -0.81 130.0399 C7H4N3+ 1 130.04 -0.41 135.0916 C8H11N2+ 1 135.0917 -0.55 139.0541 C11H7+ 1 139.0542 -0.7 140.0494 C10H6N+ 1 140.0495 -0.4 141.0698 C11H9+ 1 141.0699 -0.76 142.0292 C6H7ClN2+ 2 142.0292 0.02 144.0575 C7H11ClN+ 2 144.0575 0.11 145.0645 C10H9O+ 1 145.0648 -1.87 151.0541 C12H7+ 1 151.0542 -1.1 151.0868 C8H11N2O+ 2 151.0866 1.26 152.062 C12H8+ 1 152.0621 -0.34 153.0698 C12H9+ 1 153.0699 -0.44 154.0651 C11H8N+ 1 154.0651 0.16 155.0604 C10H7N2+ 1 155.0604 0.16 155.0851 C12H11+ 1 155.0855 -2.69 163.0541 C13H7+ 1 163.0542 -0.72 164.0495 C12H6N+ 1 164.0495 0.09 164.0621 C13H8+ 1 164.0621 0.48 165.0699 C13H9+ 1 165.0699 -0.16 166.0652 C12H8N+ 1 166.0651 0.63 166.0776 C13H10+ 1 166.0777 -0.43 167.0729 C12H9N+ 1 167.073 -0.06 168.057 C12H8O+ 2 168.057 0.26 168.0682 C11H8N2+ 1 168.0682 -0.3 169.0647 C12H9O+ 2 169.0648 -0.36 170.0599 C11H8NO+ 2 170.06 -1 171.0683 C8H12ClN2+ 2 171.0684 -0.37 177.0573 C13H7N+ 1 177.0573 -0.06 178.0651 C13H8N+ 1 178.0651 0.02 178.0773 C14H10+ 1 178.0777 -2.31 179.061 C12H7N2+ 1 179.0604 3.66 179.0729 C13H9N+ 1 179.073 -0.45 180.0807 C13H10N+ 1 180.0808 -0.59 181.0759 C12H9N2+ 1 181.076 -0.63 181.0885 C13H11N+ 1 181.0886 -0.39 182.0599 C12H8NO+ 2 182.06 -0.5 183.0675 C12H9NO+ 2 183.0679 -2.05 189.0573 C14H7N+ 1 189.0573 -0.16 190.0651 C14H8N+ 1 190.0651 -0.35 191.0608 C13H7N2+ 1 191.0604 2.33 191.0728 C14H9N+ 1 191.073 -0.74 192.0681 C13H8N2+ 1 192.0682 -0.47 192.0807 C14H10N+ 1 192.0808 -0.55 194.0599 C13H8NO+ 2 194.06 -0.47 195.0919 C13H11N2+ 1 195.0917 1.1 196.0756 C13H10NO+ 2 196.0757 -0.31 204.0557 C13H6N3+ 1 204.0556 0.18 204.0673 C14H8N2+ 1 204.0682 -4.6 204.0808 C15H10N+ 1 204.0808 0.17 205.0761 C14H9N2+ 1 205.076 0.12 206.0838 C14H10N2+ 1 206.0838 -0.1 207.0916 C14H11N2+ 1 207.0917 -0.22 208.0756 C14H10NO+ 2 208.0757 -0.39 211.0626 C10H12ClN2O+ 2 211.0633 -3.07 214.065 C16H8N+ 1 214.0651 -0.45 215.0604 C15H7N2+ 1 215.0604 0.16 215.0729 C16H9N+ 1 215.073 -0.14 216.0807 C16H10N+ 1 216.0808 -0.26 217.077 C14H14Cl+ 2 217.0779 -4.12 217.0884 C16H11N+ 1 217.0886 -0.69 218.0838 C15H10N2+ 1 218.0838 -0.41 218.095 C10H17ClNO2+ 1 218.0942 3.29 219.0917 C15H11N2+ 1 219.0917 0.02 229.0756 C16H9N2+ 1 229.076 -1.72 231.0916 C16H11N2+ 1 231.0917 -0.45 232.0991 C16H12N2+ 1 232.0995 -1.68 233.1071 C16H13N2+ 1 233.1073 -0.75 239.0601 C17H7N2+ 1 239.0604 -1.19 240.0678 C17H8N2+ 1 240.0682 -1.79 241.076 C17H9N2+ 1 241.076 -0.19 242.0838 C17H10N2+ 1 242.0838 -0.29 243.08 C16H9N3+ 3 243.0791 3.54 243.0916 C17H11N2+ 1 243.0917 -0.47 244.0994 C17H12N2+ 1 244.0995 -0.49 252.0572 C19H8O+ 2 252.057 0.73 254.0606 C15H11ClN2+ 2 254.0605 0.13 256.0868 C17H10N3+ 1 256.0869 -0.64 257.0948 C17H11N3+ 2 257.0947 0.28 258.1025 C17H12N3+ 1 258.1026 -0.36 259.0865 C17H11N2O+ 3 259.0866 -0.23 267.0795 C18H9N3+ 2 267.0791 1.47 280.0866 C19H10N3+ 1 280.0869 -1.26 281.0948 C19H11N3+ 2 281.0947 0.11 282.1025 C19H12N3+ 2 282.1026 -0.16 294.1025 C20H12N3+ 2 294.1026 -0.28 295.063 C17H12ClN2O+ 2 295.0633 -0.91 295.1104 C20H13N3+ 2 295.1104 0 297.1134 C19H13N4+ 2 297.1135 -0.18 298.1216 C19H14N4+ 2 298.1213 1.01 299.1282 C19H15N4+ 1 299.1291 -2.98 311.1295 C20H15N4+ 3 311.1291 1.31 324.1501 C22H18N3+ 2 324.1495 1.93 PK$NUM_PEAK: 123 PK$PEAK: m/z int. rel.int. 53.0385 1219154.8 9 54.0337 338333 2 55.0542 1413997 11 57.0698 491342.2 3 60.9839 150606.2 1 67.0416 433286.1 3 67.0542 689097.4 5 77.0384 1704170 13 79.0542 5390596 42 80.0494 7895100 62 81.0697 852648.4 6 83.0855 849101.3 6 84.0807 453580.7 3 87.9947 637531.8 5 91.0542 329518 2 93.0573 164175.4 1 95.0491 3382435 26 96.0443 363622.4 2 102.0105 1816492 14 104.0494 874666.1 6 105.0447 1926610.2 15 107.0605 129936 1 108.0807 3034355.8 23 115.0057 626599.1 4 115.0542 618748.6 4 116.0494 336561.2 2 117.0574 603699.4 4 122.0601 566736.9 4 128.0494 350845.4 2 129.0213 3597998.5 28 129.0446 3903255.8 30 130.0399 277470.4 2 135.0916 3834158 30 139.0541 739922.2 5 140.0494 4094737.8 32 141.0698 333100.8 2 142.0292 17423610 137 144.0575 1678514.2 13 145.0645 184348.4 1 151.0541 2188325.8 17 151.0868 420764.2 3 152.062 13758106 108 153.0698 22587742 178 154.0651 1324571.8 10 155.0604 704626.1 5 155.0851 629855.1 4 163.0541 4115096 32 164.0495 455038.2 3 164.0621 147525.8 1 165.0699 13808451 108 166.0652 2373325 18 166.0776 2654227 20 167.0729 7346564 57 168.057 294479 2 168.0682 1066799 8 169.0647 5926444 46 170.0599 185188.4 1 171.0683 18629276 146 177.0573 2321708 18 178.0651 12589649 99 178.0773 5330975 42 179.061 3783514 29 179.0729 24158672 190 180.0807 126678248 999 181.0759 2041670 16 181.0885 475979.2 3 182.0599 1069717.2 8 183.0675 696429.2 5 189.0573 570375.7 4 190.0651 40060120 315 191.0608 550485.9 4 191.0728 4721357.5 37 192.0681 35734736 281 192.0807 21176034 166 194.0599 7495088 59 195.0919 572855.4 4 196.0756 16568833 130 204.0557 274059.5 2 204.0673 129774 1 204.0808 626121.8 4 205.0761 71950352 567 206.0838 90043752 710 207.0916 89444704 705 208.0756 8101765.5 63 211.0626 1006312.5 7 214.065 7460144 58 215.0604 856878.5 6 215.0729 484232.7 3 216.0807 3399494 26 217.077 277791 2 217.0884 525910.9 4 218.0838 783856.8 6 218.095 168278.3 1 219.0917 963706.4 7 229.0756 471309.8 3 231.0916 1794057.2 14 232.0991 518253.4 4 233.1071 292720.3 2 239.0601 147430.6 1 240.0678 621241 4 241.076 6944236 54 242.0838 2580119.5 20 243.08 212910.5 1 243.0916 2506656.2 19 244.0994 384379.7 3 252.0572 351332.1 2 254.0606 1011360.6 7 256.0868 320545.2 2 257.0948 723395.9 5 258.1025 3600252 28 259.0865 3888678.8 30 267.0795 163333.8 1 280.0866 816197.2 6 281.0948 3568112.5 28 282.1025 806918.2 6 294.1025 503131.1 3 295.063 181417.1 1 295.1104 174943.3 1 297.1134 582440.4 4 298.1216 929058.6 7 299.1282 142285.9 1 311.1295 357846.8 2 324.1501 139092.9 1 //

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