MassBank Record: UPA00014



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

ACCESSION: UPA00014
RECORD_TITLE: CANDESARTAN CILEXETIL; ESI-QTOF; MS2; CE 20eV; [M-H]-
DATE: 2016.01.19 (2015.07.23)
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 20 uL/min.
COMMENT: Contact us: http://www.upao.edu.pe/labinm/

CH$NAME: CANDESARTAN CILEXETIL CH$COMPOUND_CLASS: Non-Natural Product CH$FORMULA: C33H34N6O6 CH$EXACT_MASS: 610.25398 CH$SMILES: CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)OC(C)OC(=O)OC6CCCCC6 CH$IUPAC: InChI=1S/C33H34N6O6/c1-3-42-32-34-28-15-9-14-27(31(40)43-21(2)44-33(41)45-24-10-5-4-6-11-24)29(28)39(32)20-22-16-18-23(19-17-22)25-12-7-8-13-26(25)30-35-37-38-36-30/h7-9,12-19,21,24H,3-6,10-11,20H2,1-2H3,(H,35,36,37,38) CH$LINK: CAS 145040-37-5 CH$LINK: CHEBI 3348 CH$LINK: CHEMSPIDER 2444 CH$LINK: INCHIKEY GHOSNRCGJFBJIB-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5020239 CH$LINK: PUBCHEM CID:2540
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20eV AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600 L/h AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 500 C AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 609.24668 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: FIND_PEAK centroid MS$DATA_PROCESSING: WHOLE Mass++ 2.7.5
PK$SPLASH: splash10-0079-0002951000-7d1668b40d8edeac1100 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 143.0708 C7H11O3- 1 143.0708 0.13 161.0714 C9H9N2O- 1 161.0715 0.55 205.0609 C10H9N2O3- 1 205.0613 2.03 259.1078 C14H15N2O3- 1 259.1083 1.80 293.1074 C21H13N2- 1 293.1079 1.62 309.1023 C21H13N2O- 1 309.1028 1.58 310.1100 C21H14N2O- 1 310.1106 1.98 337.1333 C21H15N5- 1 337.1327 -1.64 338.1412 C21H16N5- 1 338.1406 -1.86 352.1444 C21H16N6- 1 352.1436 -2.15 354.0997 C22H14N2O3- 1 354.1004 2.10 367.1548 C22H23O5- 1 367.1545 -0.68 380.0787 C23H12N2O4- 1 380.0797 2.65 380.1143 C22H14N5O2- 1 380.1147 1.18 382.1310 C22H16N5O2- 1 382.1304 -1.57 396.1340 C22H16N6O2- 1 396.1335 -1.33 403.1917 C26H27O4- 1 403.1909 -1.90 411.1444 C24H19N4O3- 1 411.1457 3.20 431.1977 C26H27N2O4- 1 431.1971 -1.43 436.1786 C26H22N5O2- 1 436.1773 -2.87 439.1518 C24H19N6O3- 1 439.1519 0.14 449.2327 C26H31N3O4- 1 449.2315 -2.77 465.1302 C25H17N6O4- 1 465.1311 2.00 465.1664 C26H21N6O3- 1 465.1675 2.39 465.2161 C30H29N2O3- 1 465.2178 3.69 477.2397 C28H33N2O5- 1 477.2389 -1.58 480.1680 C29H24N2O5- 1 480.1685 1.09 493.2234 C32H31NO4- 1 493.2253 3.87 521.2303 C30H29N6O3- 1 521.2301 -0.36 524.1942 C31H28N2O6- 1 524.1947 1.02 537.2131 C31H29N4O5- 1 537.2138 1.29 565.2196 C31H29N6O5- 1 565.2199 0.61 609.2461 C33H33N6O6- 1 609.2462 0.09 PK$NUM_PEAK: 99 PK$PEAK: m/z int. rel.int. 132.032200 40890.000000 8 133.040300 78540.000000 15 143.070800 91940.000000 18 147.019400 14990.000000 3 160.063600 10690.000000 2 161.071400 150100.000000 29 165.018600 18800.000000 4 165.070500 10140.000000 2 176.022100 39260.000000 7 177.029800 36830.000000 7 188.058200 20390.000000 4 203.008700 11530.000000 2 203.045300 11740.000000 2 205.060900 264300.000000 50 207.029100 10190.000000 2 209.044700 11250.000000 2 223.023800 10100.000000 2 257.092100 13530.000000 3 258.099900 71690.000000 14 259.107800 282600.000000 54 287.139000 22950.000000 4 292.099500 52500.000000 10 293.107400 150700.000000 29 306.102400 42460.000000 8 309.102300 1228000.000000 234 310.110000 218200.000000 42 311.117800 60800.000000 12 323.104800 12370.000000 2 324.112900 72660.000000 14 326.105100 13710.000000 3 336.089200 24280.000000 5 337.100600 12100.000000 2 337.133300 133100.000000 25 338.104600 22710.000000 4 338.141200 186900.000000 36 339.124200 15580.000000 3 339.148800 26170.000000 5 351.112600 11040.000000 2 352.144400 108200.000000 21 354.099700 276400.000000 53 357.060400 18620.000000 4 358.063800 10120.000000 2 365.134000 24250.000000 5 367.129900 13800.000000 3 367.154800 93840.000000 18 368.102800 10580.000000 2 375.185300 35360.000000 7 380.078700 333300.000000 64 380.114300 163700.000000 31 382.131000 368300.000000 70 383.140400 12840.000000 2 393.136000 24000.000000 5 393.169900 12540.000000 2 393.194500 11330.000000 2 395.161100 49250.000000 9 396.134000 126000.000000 24 401.086500 63190.000000 12 403.191700 216600.000000 41 411.121400 44600.000000 9 411.144400 192800.000000 37 411.175300 24330.000000 5 421.140800 18060.000000 3 421.202100 32770.000000 6 421.223900 10890.000000 2 431.197700 332100.000000 63 435.170100 55670.000000 11 436.178600 4189000.000000 799 437.124600 55970.000000 11 437.160300 38000.000000 7 437.183600 36860.000000 7 439.151800 4238000.000000 808 445.104300 10370.000000 2 448.200400 21600.000000 4 449.207700 41360.000000 8 449.232700 137300.000000 26 450.180900 53090.000000 10 455.171000 23140.000000 4 465.130200 117800.000000 22 465.166400 389100.000000 74 465.216100 85970.000000 16 477.239700 138400.000000 26 480.168000 559700.000000 107 481.151600 14700.000000 3 493.223400 688500.000000 131 521.105500 13340.000000 3 521.230300 5240000.000000 999 524.194200 387700.000000 74 537.213100 87010.000000 17 537.244100 23420.000000 4 554.260800 10360.000000 2 565.219600 1186000.000000 226 581.238800 56650.000000 11 609.059600 10970.000000 2 609.123300 85970.000000 16 609.246100 2427000.000000 463 609.382300 13730.000000 3 609.432700 13050.000000 2 609.470600 16160.000000 3 609.506900 23560.000000 4 //

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)