MassBank Record: UPA00016



 OLMESARTAN MEDOXOMIL; ESI-QTOF; MS2; CE 25eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UPA00016
RECORD_TITLE: OLMESARTAN MEDOXOMIL; ESI-QTOF; MS2; CE 25eV; [M-H]-
DATE: 2016.01.19 (2015.08.04)
AUTHORS: , K.A. Wilkinson & S.N. Miranda
LICENSE: CC BY
COPYRIGHT: UPAO
COMMENT: This spectrum was obtained at The Multidisciplinary Research Laboratory at Antenor Orrego Private University, Trujillo, La Libertad, Peru.The sample was obtained from a pharmacy. The sample was dissolved in 1:1 acetonitrile:water and infused at a rate of 10 uL/min.
COMMENT: Contact us: http://www.upao.edu.pe/labinm/

CH$NAME: OLMESARTAN MEDOXOMIL CH$COMPOUND_CLASS: Non-Natural Product CH$FORMULA: C29H30N6O6 CH$EXACT_MASS: 558.22268 CH$SMILES: CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)OCC5=C(OC(=O)O5)C)C(C)(C)O CH$IUPAC: InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34) CH$LINK: CAS 144689-63-4 CH$LINK: CHEBI 31932 CH$LINK: CHEMSPIDER 115748 CH$LINK: INCHIKEY UQGKUQLKSCSZGY-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9045924 CH$LINK: PUBCHEM CID:130881
AC$INSTRUMENT: Xevo G2 XS QTOF waters AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25eV AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600 L/h AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 500 C AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 557.21538 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: FIND_PEAK centroid MS$DATA_PROCESSING: WHOLE Mass++ 2.7.5
PK$SPLASH: splash10-0uxr-0303920000-a6b2dce2d8d62daf4fd5 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 149.1077 C9H13N2- 149.1079 1.16 167.1183 C9H15N2O- 167.1184 0.83 219.1172 C17H15- 219.1174 0.80 315.1601 C19H23O4- 315.1596 -1.48 329.1648 C22H21N2O- 329.1654 1.79 343.1787 C20H25NO4- 343.1784 -1.00 344.1882 C23H24N2O- 344.1889 1.93 358.1916 C23H24N3O- 358.1919 0.94 371.2117 C25H27N2O- 371.2123 1.72 373.2021 C23H25N4O- 373.2028 1.97 383.1963 C20H25N5O3- 383.1957 -1.46 388.1782 C24H24N2O3- 388.1787 1.27 401.2085 C23H25N6O- 401.2090 1.21 402.1821 C24H24N3O3- 402.1818 -0.83 415.2016 C26H27N2O3- 415.2022 1.37 417.1920 C24H25N4O3- 417.1927 1.60 427.1875 C24H23N6O2- 427.1882 1.75 441.2285 C27H29N4O2- 441.2291 1.25 445.1983 C24H25N6O3- 445.1988 1.15 485.2186 C28H29N4O4- 485.2189 0.58 513.2245 C28H29N6O4- 513.2250 1.03 557.2148 C29H29N6O6- 557.2149 0.10 PK$NUM_PEAK: 121 PK$PEAK: m/z int. rel.int. 109.076400 6998.000000 7 110.024500 1000.000000 1 125.000100 2560.000000 3 149.107700 114000.000000 112 151.087400 7271.000000 7 153.031600 13120.000000 13 165.018900 1841.000000 2 165.070100 3589.000000 4 165.102400 1732.000000 2 167.118300 537900.000000 530 179.085700 2812.000000 3 183.055500 8138.000000 8 192.081500 1732.000000 2 193.097400 7762.000000 8 194.060000 1446.000000 1 204.093500 4908.000000 5 205.101400 5089.000000 5 207.081500 2578.000000 3 209.044600 2344.000000 2 211.107400 3454.000000 3 217.089700 1826.000000 2 219.117200 13650.000000 13 236.102800 4189.000000 4 245.097800 1744.000000 2 247.112000 4126.000000 4 261.104100 1099.000000 1 263.106000 2307.000000 2 269.211500 1162.000000 1 271.227100 1026.000000 1 273.101800 8137.000000 8 274.110100 3645.000000 4 275.117400 1873.000000 2 285.139000 2707.000000 3 285.204900 1499.000000 1 287.154200 7323.000000 7 293.125200 1406.000000 1 300.149600 2195.000000 2 311.155600 1446.000000 1 313.169300 7269.000000 7 314.128100 1210.000000 1 315.160100 16040.000000 16 327.185300 4274.000000 4 329.164800 20770.000000 20 340.183000 1463.000000 1 343.178700 105700.000000 104 344.188200 10040.000000 10 345.196200 6241.000000 6 353.201000 5424.000000 5 355.187500 9290.000000 9 357.062300 1272.000000 1 358.191600 16980.000000 17 359.176700 1215.000000 1 367.217300 1915.000000 2 368.975800 3197.000000 3 369.197200 1248.000000 1 369.231800 2410.000000 2 371.211700 272600.000000 269 372.209000 1919.000000 2 373.062700 1508.000000 1 373.202100 151800.000000 150 383.196300 49490.000000 49 385.227400 1329.000000 1 387.156600 1847.000000 2 388.178200 29410.000000 29 393.071000 2200.000000 2 395.211800 3000.000000 3 399.181000 2002.000000 2 399.215800 2376.000000 2 400.202100 5222.000000 5 401.086500 4142.000000 4 401.208500 1014000.000000 999 402.182100 16200.000000 16 411.214900 3470.000000 3 413.074900 1993.000000 2 413.227100 20040.000000 20 415.201600 159700.000000 157 417.055500 1041.000000 1 417.192000 12590.000000 12 419.255400 1032.000000 1 423.165300 1018.000000 1 423.217800 9307.000000 9 426.206500 3859.000000 4 427.187500 45030.000000 44 437.058400 1804.000000 2 441.228500 333600.000000 329 445.198300 309400.000000 305 457.062300 1312.000000 1 465.252000 1337.000000 1 465.283000 1603.000000 2 465.318800 2262.000000 2 465.355600 2202.000000 2 469.234600 1480.000000 1 483.296000 1479.000000 1 483.330600 2687.000000 3 483.366800 3624.000000 4 483.402000 1730.000000 2 485.218600 28810.000000 28 497.077900 1073.000000 1 511.175700 1480.000000 1 511.231900 1482.000000 1 511.293900 1137.000000 1 513.224500 15060.000000 15 513.262400 2628.000000 3 517.084800 1384.000000 1 529.207700 8797.000000 9 529.243800 2008.000000 2 537.088700 2259.000000 2 539.222300 2016.000000 2 539.251400 2463.000000 2 539.280600 2051.000000 2 539.317600 1852.000000 2 539.348800 1409.000000 1 554.261200 21150.000000 21 557.061700 3069.000000 3 557.100500 13070.000000 13 557.214800 337400.000000 332 557.278800 33800.000000 33 557.333100 28700.000000 28 557.364900 20270.000000 20 557.401900 18850.000000 19 557.436500 9669.000000 10 //

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