MassBank Record: SM818201



 Candesartan; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM818201
RECORD_TITLE: Candesartan; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8182

CH$NAME: Candesartan CH$NAME: 2-Ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C24H20N6O3 CH$EXACT_MASS: 440.15969 CH$SMILES: CCOC1=Nc2cccc(C(O)=O)c2N1Cc1ccc(-c2ccccc2C2NN=NN=2)cc1 CH$IUPAC: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 145040-37-5 CH$LINK: CHEBI 3347 CH$LINK: KEGG C07468 CH$LINK: PUBCHEM CID:2541 CH$LINK: INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2445
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 11.262 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 441.1671 MS$FOCUSED_ION: PRECURSOR_M/Z 441.167 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-03di-0692200000-2d47b15f47b41bdbebed PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0497 C3H6N+ 1 56.0495 3.59 67.0419 C4H5N+ 1 67.0417 3.5 80.0496 C5H6N+ 1 80.0495 1.53 105.0451 C6H5N2+ 1 105.0447 3.51 108.0807 C7H10N+ 1 108.0808 -1.11 115.0545 C9H7+ 1 115.0542 2.19 116.0496 C8H6N+ 1 116.0495 0.76 129.0449 C8H5N2+ 1 129.0447 1.51 129.0698 C10H9+ 1 129.0699 -0.54 140.0496 C10H6N+ 1 140.0495 0.89 145.0396 C8H5N2O+ 1 145.0396 -0.06 151.0499 C7H7N2O2+ 1 151.0502 -2.29 152.0622 C12H8+ 1 152.0621 1.01 153.07 C12H9+ 1 153.0699 0.73 161.0347 C8H5N2O2+ 1 161.0346 0.92 163.0541 C13H7+ 1 163.0542 -0.88 165.0701 C13H9+ 1 165.0699 1.2 166.0654 C12H8N+ 1 166.0651 1.42 166.078 C13H10+ 1 166.0777 1.68 167.0733 C12H9N+ 1 167.073 2.16 167.0857 C13H11+ 1 167.0855 0.78 168.0806 C12H10N+ 1 168.0808 -1.19 173.0346 C9H5N2O2+ 1 173.0346 0.31 177.0576 C13H7N+ 1 177.0573 1.46 177.0702 C14H9+ 1 177.0699 2.05 178.0653 C13H8N+ 1 178.0651 0.96 178.0779 C14H10+ 1 178.0777 1.03 179.0453 C8H7N2O3+ 1 179.0451 0.81 179.0733 C13H9N+ 1 179.073 1.91 179.0858 C14H11+ 1 179.0855 1.64 180.0809 C13H10N+ 1 180.0808 0.82 181.0764 C12H9N2+ 1 181.076 2.28 189.066 C10H9N2O2+ 1 189.0659 0.82 190.0653 C14H8N+ 1 190.0651 0.96 191.0455 C9H7N2O3+ 1 191.0451 2.17 191.0731 C14H9N+ 1 191.073 0.81 191.086 C15H11+ 1 191.0855 2.55 192.0683 C13H8N2+ 1 192.0682 0.76 192.081 C14H10N+ 1 192.0808 0.99 193.0888 C14H11N+ 1 193.0886 1.08 194.0966 C14H12N+ 1 194.0964 1.1 195.0918 C13H11N2+ 1 195.0917 0.66 196.076 C13H10NO+ 1 196.0757 1.48 203.0729 C15H9N+ 1 203.073 -0.12 204.0808 C15H10N+ 1 204.0808 0.35 205.0761 C14H9N2+ 1 205.076 0.53 206.0841 C14H10N2+ 1 206.0838 1.15 206.1097 C16H14+ 1 206.109 3.34 207.0773 C10H11N2O3+ 1 207.0764 4.39 207.0919 C14H11N2+ 1 207.0917 0.87 208.0755 C14H10NO+ 1 208.0757 -0.85 208.1123 C15H14N+ 1 208.1121 1.24 210.0915 C14H12NO+ 1 210.0913 0.95 217.0889 C16H11N+ 1 217.0886 1.32 218.0967 C16H12N+ 1 218.0964 1.06 219.0919 C15H11N2+ 1 219.0917 0.96 220.0999 C15H12N2+ 1 220.0995 1.6 224.1074 C15H14NO+ 1 224.107 1.69 232.1001 C16H12N2+ 1 232.0995 2.51 233.0718 C15H9N2O+ 1 233.0709 3.87 233.1075 C16H13N2+ 1 233.1073 0.83 234.1155 C16H14N2+ 1 234.1151 1.37 235.0982 C14H11N4+ 2 235.0978 1.67 235.1232 C16H15N2+ 1 235.123 0.93 239.0866 C19H11+ 1 239.0855 4.62 251.1297 C15H15N4+ 2 251.1291 2.35 263.1294 C16H15N4+ 2 263.1291 1.15 267.1246 C15H15N4O+ 2 267.124 2.28 279.0926 C20H11N2+ 1 279.0917 3.23 281.1075 C20H13N2+ 1 281.1073 0.53 282.0917 C20H12NO+ 1 282.0913 1.16 294.0793 C20H10N2O+ 1 294.0788 1.95 294.103 C20H12N3+ 2 294.1026 1.31 295.1555 C17H19N4O+ 2 295.1553 0.69 297.1027 C20H13N2O+ 1 297.1022 1.62 307.0872 C21H11N2O+ 1 307.0866 2.01 308.0945 C21H12N2O+ 2 308.0944 0.39 308.1186 C21H14N3+ 2 308.1182 1.06 309.1025 C21H13N2O+ 1 309.1022 0.75 310.109 C19H12N5+ 2 310.1087 0.81 322.0982 C23H14O2+ 2 322.0988 -2.08 323.1048 C21H13N3O+ 2 323.1053 -1.73 324.1133 C21H14N3O+ 3 324.1131 0.5 334.0983 C24H14O2+ 2 334.0988 -1.67 335.0805 C20H9N5O+ 2 335.0802 1.15 336.0909 C22H12N2O2+ 1 336.0893 4.56 337.0968 C22H13N2O2+ 2 337.0972 -1.01 338.1054 C22H14N2O2+ 1 338.105 1.13 348.1011 C22H12N4O+ 2 348.1006 1.48 349.085 C22H11N3O2+ 2 349.0846 1.2 349.1087 C22H13N4O+ 2 349.1084 1 350.0929 C22H12N3O2+ 2 350.0924 1.42 351.1009 C24H15O3+ 2 351.1016 -1.83 352.1085 C22H14N3O2+ 3 352.1081 1.18 365.1037 C22H13N4O2+ 2 365.1033 1 367.1192 C22H15N4O2+ 2 367.119 0.68 367.1431 C22H17N5O+ 2 367.1428 0.92 368.1029 C22H14N3O3+ 2 368.103 -0.25 377.1406 C24H17N4O+ 1 377.1397 2.36 380.14 C24H18N3O2+ 1 380.1394 1.71 395.127 C24H17N3O3+ 2 395.1264 1.46 395.1508 C24H19N4O2+ 1 395.1503 1.44 423.1569 C24H19N6O2+ 1 423.1564 1.1 441.168 C24H21N6O3+ 1 441.167 2.27 PK$NUM_PEAK: 104 PK$PEAK: m/z int. rel.int. 56.0497 81583 2 67.0419 105432.9 2 80.0496 127725.2 3 105.0451 71688.5 1 108.0807 79892 2 115.0545 96235.9 2 116.0496 88703.4 2 129.0449 84662.3 2 129.0698 99576.5 2 140.0496 356181.1 9 145.0396 141045.2 3 151.0499 83453.5 2 152.0622 1508521.8 40 153.07 2378463.8 63 161.0347 1004682.6 26 163.0541 454393 12 165.0701 7352895 195 166.0654 293334.6 7 166.078 248481.2 6 167.0733 425982.2 11 167.0857 1577050.2 41 168.0806 62898.7 1 173.0346 589793.9 15 177.0576 698966.3 18 177.0702 376578.7 10 178.0653 255058.8 6 178.0779 4568997.5 121 179.0453 973403.2 25 179.0733 637684.2 16 179.0858 580711.9 15 180.0809 7258471 193 181.0764 75361.4 2 189.066 147565.4 3 190.0653 7084670.5 188 191.0455 406891.6 10 191.0731 3466441.2 92 191.086 291787.8 7 192.0683 1563944.5 41 192.081 5431237.5 144 193.0888 4835848.5 128 194.0966 6645786 176 195.0918 70802 1 196.076 353903.2 9 203.0729 126397.6 3 204.0808 92394.9 2 205.0761 2233297.8 59 206.0841 4457396 118 206.1097 447346.7 11 207.0773 1922230.8 51 207.0919 11376769 302 208.0755 276082.6 7 208.1123 2010644.9 53 210.0915 10535266 280 217.0889 699806.1 18 218.0967 1471774.2 39 219.0919 1572017.8 41 220.0999 1906603.5 50 224.1074 251764.9 6 232.1001 131843.5 3 233.0718 97413.2 2 233.1075 1014128.7 26 234.1155 2405890 63 235.0982 2049654.6 54 235.1232 6324318.5 168 239.0866 76363.1 2 251.1297 269443.7 7 263.1294 37567460 999 267.1246 127416.9 3 279.0926 85647.2 2 281.1075 152318 4 282.0917 314464 8 294.0793 73879.9 1 294.103 79814.1 2 295.1555 107851.4 2 297.1027 141596.8 3 307.0872 141438.8 3 308.0945 246111.3 6 308.1186 864908.5 22 309.1025 1843026.6 49 310.109 566413.2 15 322.0982 388412.2 10 323.1048 113876.7 3 324.1133 661588.6 17 334.0983 79359 2 335.0805 71718.1 1 336.0909 65986.8 1 337.0968 1006352.2 26 338.1054 3236852 86 348.1011 328904.3 8 349.085 803331.6 21 349.1087 1260519.4 33 350.0929 2439022.5 64 351.1009 656912.7 17 352.1085 5928500.5 157 365.1037 145588.8 3 367.1192 251643.2 6 367.1431 104987.3 2 368.1029 246847.4 6 377.1406 88663.6 2 380.14 932307.1 24 395.127 164302.9 4 395.1508 2992695.2 79 423.1569 18964216 504 441.168 1821814 48 //