MassBank Record: EQ279406



 Losartan; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ279406
RECORD_TITLE: Losartan; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal) AC$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$SPLASH: splash10-0pxu-0920000000-9adf4aef59fc1545fea6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 -0.83 51.0229 C4H3+ 1 51.0229 -0.72 52.0182 C3H2N+ 1 52.0182 -0.3 53.0386 C4H5+ 1 53.0386 -0.12 54.0338 C3H4N+ 1 54.0338 -1.21 55.0542 C4H7+ 1 55.0542 -0.3 57.0699 C4H9+ 1 57.0699 -0.47 60.9839 C2H2Cl+ 1 60.984 -0.89 61.9792 CHClN+ 1 61.9792 0.11 63.0228 C5H3+ 1 63.0229 -2.32 65.0384 C5H5+ 1 65.0386 -2.1 67.0416 C4H5N+ 1 67.0417 -1.2 67.0542 C5H7+ 1 67.0542 -0.84 74.9994 C3H4Cl+ 1 74.9996 -2.06 75.0228 C6H3+ 1 75.0229 -1.95 75.9948 C2H3ClN+ 1 75.9949 -0.96 77.0385 C6H5+ 1 77.0386 -1.38 78.0338 C5H4N+ 1 78.0338 -0.84 79.0289 C4H3N2+ 1 79.0291 -1.58 79.0542 C6H7+ 1 79.0542 -0.46 80.0494 C5H6N+ 1 80.0495 -0.94 81.0334 C5H5O+ 1 81.0335 -0.76 81.0698 C6H9+ 1 81.0699 -0.82 82.0651 C5H8N+ 1 82.0651 -0.43 83.0854 C6H11+ 1 83.0855 -1.41 84.0808 C5H10N+ 1 84.0808 0.17 87.9948 C3H3ClN+ 1 87.9949 -0.26 89.0026 C3H4ClN+ 2 89.0027 -0.54 89.0384 C7H5+ 1 89.0386 -1.87 90.0464 C7H6+ 1 90.0464 -0.13 91.0542 C7H7+ 1 91.0542 0.15 93.0447 C5H5N2+ 1 93.0447 -0.37 93.0572 C6H7N+ 1 93.0573 -0.65 95.0491 C6H7O+ 1 95.0491 -0.33 96.0444 C5H6NO+ 1 96.0444 0 102.0105 C4H5ClN+ 2 102.0105 -0.13 102.0337 C7H4N+ 1 102.0338 -1.23 103.0543 C8H7+ 1 103.0542 0.32 104.0494 C7H6N+ 1 104.0495 -0.73 105.0447 C6H5N2+ 1 105.0447 -0.42 107.0603 C6H7N2+ 1 107.0604 -0.23 108.0807 C7H10N+ 1 108.0808 -0.24 113.0385 C9H5+ 1 113.0386 -0.59 114.0337 C8H4N+ 1 114.0338 -0.84 114.0464 C9H6+ 1 114.0464 -0.01 115.0057 C4H4ClN2+ 2 115.0058 -0.89 115.0542 C9H7+ 1 115.0542 -0.41 116.0495 C8H6N+ 1 116.0495 0.38 117.0573 C8H7N+ 1 117.0573 -0.18 120.0443 C7H6NO+ 2 120.0444 -0.92 122.06 C7H8NO+ 2 122.06 -0.66 125.0385 C10H5+ 1 125.0386 -0.29 126.0462 C10H6+ 1 126.0464 -1.76 127.0542 C10H7+ 1 127.0542 -0.6 128.0494 C9H6N+ 1 128.0495 -0.67 128.062 C10H8+ 1 128.0621 -0.4 129.0214 C5H6ClN2+ 2 129.0214 -0.17 129.0446 C8H5N2+ 1 129.0447 -0.73 129.0574 C9H7N+ 1 129.0573 0.54 129.0697 C10H9+ 1 129.0699 -1.37 130.04 C7H4N3+ 1 130.04 -0.18 130.0652 C9H8N+ 1 130.0651 0.49 131.0603 C8H7N2+ 1 131.0604 -0.8 135.0916 C8H11N2+ 1 135.0917 -0.18 138.0462 C11H6+ 1 138.0464 -1.39 139.0542 C11H7+ 1 139.0542 -0.34 140.0494 C10H6N+ 1 140.0495 -0.4 141.0213 C6H6ClN2+ 2 141.0214 -0.87 141.0571 C10H7N+ 1 141.0573 -1.49 141.0696 C11H9+ 1 141.0699 -1.75 142.0292 C6H7ClN2+ 2 142.0292 0.02 144.0574 C7H11ClN+ 2 144.0575 -0.72 145.0647 C10H9O+ 2 145.0648 -0.7 146.06 C9H8NO+ 2 146.06 0.07 149.0383 C12H5+ 1 149.0386 -1.99 150.0464 C12H6+ 1 150.0464 -0.21 151.0542 C12H7+ 1 151.0542 -0.04 152.062 C12H8+ 1 152.0621 -0.27 153.0573 C11H7N+ 1 153.0573 -0.27 153.0698 C12H9+ 1 153.0699 -0.44 154.0651 C11H8N+ 1 154.0651 -0.3 155.0492 C8H10ClN+ 2 155.0496 -2.83 155.0603 C10H7N2+ 1 155.0604 -0.61 155.0854 C12H11+ 1 155.0855 -0.82 156.0569 C11H8O+ 2 156.057 -0.68 162.0464 C13H6+ 1 162.0464 0.05 163.0542 C13H7+ 1 163.0542 -0.35 164.0495 C12H6N+ 1 164.0495 -0.16 164.0618 C13H8+ 1 164.0621 -1.47 165.0698 C13H9+ 1 165.0699 -0.28 166.0651 C12H8N+ 1 166.0651 -0.28 166.0776 C13H10+ 1 166.0777 -0.67 167.0729 C12H9N+ 1 167.073 -0.36 168.057 C12H8O+ 2 168.057 0.26 168.0682 C11H8N2+ 1 168.0682 0.06 169.0647 C12H9O+ 2 169.0648 -0.36 170.0599 C11H8NO+ 2 170.06 -0.59 171.0684 C8H12ClN2+ 2 171.0684 0.1 176.0492 C13H6N+ 1 176.0495 -1.74 176.0619 C14H8+ 1 176.0621 -0.92 177.0573 C13H7N+ 1 177.0573 0 178.0651 C13H8N+ 1 178.0651 -0.14 178.0769 C14H10+ 1 178.0777 -4.33 179.0607 C12H7N2+ 1 179.0604 1.93 179.0728 C13H9N+ 1 179.073 -0.62 180.0807 C13H10N+ 1 180.0808 -0.42 181.0759 C12H9N2+ 1 181.076 -0.8 182.06 C12H8NO+ 2 182.06 -0.22 183.0678 C12H9NO+ 2 183.0679 -0.47 183.0803 C13H11O+ 2 183.0804 -0.83 185.0472 C8H10ClN2O+ 2 185.0476 -2.42 187.0539 C15H7+ 1 187.0542 -1.48 188.0494 C14H6N+ 1 188.0495 -0.51 189.0573 C14H7N+ 1 189.0573 -0.16 189.0695 C15H9+ 1 189.0699 -1.78 190.065 C14H8N+ 1 190.0651 -0.45 191.0602 C13H7N2+ 1 191.0604 -0.7 191.0728 C14H9N+ 1 191.073 -0.74 192.0681 C13H8N2+ 1 192.0682 -0.68 192.0805 C14H10N+ 1 192.0808 -1.44 193.0521 C13H7NO+ 2 193.0522 -0.86 194.06 C13H8NO+ 2 194.06 -0.21 196.0521 C10H11ClNO+ 1 196.0524 -1.52 196.0756 C13H10NO+ 2 196.0757 -0.51 201.0574 C15H7N+ 1 201.0573 0.54 202.0646 C15H8N+ 1 202.0651 -2.45 203.0727 C15H9N+ 1 203.073 -1.19 204.0556 C13H6N3+ 1 204.0556 -0.31 204.0679 C14H8N2+ 1 204.0682 -1.62 204.0807 C15H10N+ 1 204.0808 -0.22 205.076 C14H9N2+ 1 205.076 -0.02 206.0838 C14H10N2+ 1 206.0838 -0.39 207.0679 C14H9NO+ 2 207.0679 0.41 207.0916 C14H11N2+ 1 207.0917 -0.41 211.0628 C10H12ClN2O+ 2 211.0633 -1.98 212.0501 C16H6N+ 1 212.0495 2.76 213.0572 C16H7N+ 1 213.0573 -0.38 214.0651 C16H8N+ 1 214.0651 -0.35 215.0602 C15H7N2+ 1 215.0604 -0.91 215.0726 C16H9N+ 1 215.073 -1.77 216.0805 C16H10N+ 1 216.0808 -1.18 217.0768 C14H14Cl+ 2 217.0779 -4.86 217.0884 C16H11N+ 1 217.0886 -0.92 218.0839 C15H10N2+ 1 218.0838 0 219.0912 C15H11N2+ 1 219.0917 -2.35 220.0755 C15H10NO+ 2 220.0757 -0.82 221.0469 C11H10ClN2O+ 2 221.0476 -3.15 221.0712 C14H9N2O+ 2 221.0709 1 229.0756 C16H9N2+ 1 229.076 -1.98 231.0914 C16H11N2+ 1 231.0917 -1.06 239.0599 C17H7N2+ 1 239.0604 -1.82 240.0681 C17H8N2+ 1 240.0682 -0.54 241.0761 C17H9N2+ 1 241.076 0.31 242.0835 C17H10N2+ 1 242.0838 -1.61 243.0914 C17H11N2+ 1 243.0917 -1.29 253.0757 C18H9N2+ 1 253.076 -1.16 256.0866 C17H10N3+ 1 256.0869 -1.23 257.0949 C17H11N3+ 2 257.0947 0.51 259.0864 C17H11N2O+ 3 259.0866 -0.62 280.0878 C19H10N3+ 3 280.0869 3.2 281.0954 C19H11N3+ 3 281.0947 2.28 PK$NUM_PEAK: 161 PK$PEAK: m/z int. rel.int. 50.0151 792902.1 7 51.0229 772317.8 6 52.0182 326262.8 2 53.0386 3235428.8 28 54.0338 1121588.4 9 55.0542 2981140.2 26 57.0699 964844.4 8 60.9839 659424.8 5 61.9792 113051.8 1 63.0228 713970.4 6 65.0384 504020.2 4 67.0416 538596.9 4 67.0542 1178186.6 10 74.9994 150802.3 1 75.0228 465652.1 4 75.9948 168889.1 1 77.0385 4557898.5 40 78.0338 730593.9 6 79.0289 350802.9 3 79.0542 2206900.2 19 80.0494 8893726 78 81.0334 182262.4 1 81.0698 629163.4 5 82.0651 173075 1 83.0854 486479.7 4 84.0808 572802.8 5 87.9948 1160227.2 10 89.0026 1648622.8 14 89.0384 702497 6 90.0464 174450.4 1 91.0542 768373.4 6 93.0447 458486.2 4 93.0572 679469.8 6 95.0491 9545174 84 96.0444 1510756 13 102.0105 1811965.8 16 102.0337 790537.4 7 103.0543 703092.2 6 104.0494 799063.1 7 105.0447 4877349 43 107.0603 835020.1 7 108.0807 1592010.6 14 113.0385 970973.8 8 114.0337 135978.3 1 114.0464 590921.8 5 115.0057 477189.4 4 115.0542 4391027.5 38 116.0495 823714.4 7 117.0573 1260335.9 11 120.0443 560596.3 4 122.06 128208 1 125.0385 374522.1 3 126.0462 299559.6 2 127.0542 1808373.4 16 128.0494 2571771 22 128.062 1257923.1 11 129.0214 1076444.8 9 129.0446 3242812 28 129.0574 295324.2 2 129.0697 581821.3 5 130.04 2464099.8 21 130.0652 304435.3 2 131.0603 180734.4 1 135.0916 590649.1 5 138.0462 1114389 9 139.0542 5317146.5 47 140.0494 13598666 120 141.0213 846632.4 7 141.0571 1319337.9 11 141.0696 384803.6 3 142.0292 11434312 101 144.0574 339160.3 3 145.0647 2481553.5 21 146.06 684812.8 6 149.0383 114601.9 1 150.0464 1843010.5 16 151.0542 8590542 76 152.062 75904776 672 153.0573 2686204.2 23 153.0698 19399756 171 154.0651 4296984.5 38 155.0492 521114.8 4 155.0603 5057465 44 155.0854 354423.7 3 156.0569 396773.2 3 162.0464 561414.1 4 163.0542 19952832 176 164.0495 9808192 86 164.0618 5098306.5 45 165.0698 40963908 363 166.0651 7095467.5 62 166.0776 685783.1 6 167.0729 6979038.5 61 168.057 1957171.9 17 168.0682 2074309.5 18 169.0647 25375982 224 170.0599 1829292.1 16 171.0684 668291.2 5 176.0492 143117.7 1 176.0619 369974 3 177.0573 12677663 112 178.0651 23190124 205 178.0769 4399257 38 179.0607 11551667 102 179.0728 37291576 330 180.0807 35075168 310 181.0759 1819450.9 16 182.06 987196.8 8 183.0678 2308768 20 183.0803 313876.7 2 185.0472 541624.2 4 187.0539 550927.1 4 188.0494 1826165.1 16 189.0573 4410782.5 39 189.0695 665091.9 5 190.065 37331432 330 191.0602 5136758 45 191.0728 4488446.5 39 192.0681 25033726 221 192.0805 3054881.5 27 193.0521 1208912.2 10 194.06 2640608 23 196.0521 568795.9 5 196.0756 7104637.5 62 201.0574 319499.3 2 202.0646 127850.5 1 203.0727 351341 3 204.0556 647494.1 5 204.0679 280250.1 2 204.0807 373176.8 3 205.076 112703256 999 206.0838 9720783 86 207.0679 1638424.2 14 207.0916 1403111.6 12 211.0628 1246954.9 11 212.0501 116110.1 1 213.0572 176099.7 1 214.0651 7398848 65 215.0602 1141320.1 10 215.0726 605944.5 5 216.0805 1407044.9 12 217.0768 243756.2 2 217.0884 475171.8 4 218.0839 364222.9 3 219.0912 150630.3 1 220.0755 299270.8 2 221.0469 725186.2 6 221.0712 127375.4 1 229.0756 572267.8 5 231.0914 125339.1 1 239.0599 964728.2 8 240.0681 554512.2 4 241.0761 1120057.9 9 242.0835 762632.7 6 243.0914 134271.2 1 253.0757 170421.9 1 256.0866 148679.3 1 257.0949 178161.7 1 259.0864 346685.5 3 280.0878 511599.2 4 281.0954 153331.7 1 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)