ACCESSION: MSBNK-UPAO-UPA00014
RECORD_TITLE: CANDESARTAN CILEXETIL; ESI-QTOF; MS2; CE 20eV; [M-H]-
DATE: 2016.01.19 (Created 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
//