ACCESSION: MSBNK-Eawag-EA280406
RECORD_TITLE: Candesartan; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2804

CH$NAME: Candesartan
CH$NAME: 2-ethoxy-3-[4-[2-(2H-tetrazol-5-yl)phenyl]benzyl]benzimidazole-4-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₄H₂₀N₆O₃
CH$EXACT_MASS: 440.1597
CH$SMILES: c1(ccccc1c1ccc(Cn2c(nc3c2c(C(=O)O)ccc3)OCC)cc1)c1nnn[nH]1
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 139481-59-7
CH$LINK: CHEBI 3347
CH$LINK: KEGG C07468
CH$LINK: PUBCHEM CID:2541
CH$LINK: INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2445
CH$LINK: COMPTOX DTXSID0022725

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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 9.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 441.1683
MS$FOCUSED_ION: PRECURSOR_M/Z 441.167
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-00kf-0920000000-4eb700bf722035bbc5e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0389 C6H5+ 1 77.0386 4.85
  80.0496 C5H6N+ 1 80.0495 1.05
  91.0544 C7H7+ 1 91.0542 2.01
  105.0447 C6H5N2+ 1 105.0447 0.05
  115.054 C9H7+ 1 115.0542 -2.06
  116.0499 C8H6N+ 1 116.0495 3.74
  117.0444 C7H5N2+ 1 117.0447 -2.69
  140.0499 C10H6N+ 1 140.0495 2.74
  141.0702 C11H9+ 1 141.0699 2.65
  152.0622 C12H8+ 1 152.0621 0.84
  153.07 C12H9+ 1 153.0699 0.74
  154.0654 C11H8N+ 1 154.0651 1.98
  155.0607 C10H7N2+ 1 155.0604 2.23
  161.0347 C8H5N2O2+ 1 161.0346 0.85
  163.0544 C13H7+ 1 163.0542 1.31
  164.0622 C13H8+ 1 164.0621 1.03
  165.07 C13H9+ 1 165.0699 0.99
  166.0652 C12H8N+ 1 166.0651 0.51
  166.0781 C13H10+ 1 166.0777 2.4
  167.0735 C12H9N+ 1 167.073 3.35
  167.0854 C13H11+ 1 167.0855 -0.7
  168.0678 C11H8N2+ 1 168.0682 -2.62
  173.0349 C9H5N2O2+ 1 173.0346 1.94
  176.0625 C14H8+ 1 176.0621 2.55
  177.0577 C13H7N+ 1 177.0573 2.31
  178.0778 C14H10+ 1 178.0777 0.33
  179.0454 C8H7N2O3+ 1 179.0451 1.74
  179.0729 C13H9N+ 1 179.073 -0.28
  180.0808 C13H10N+ 1 180.0808 0.3
  183.0679 C12H9NO+ 1 183.0679 0.03
  190.0654 C14H8N+ 1 190.0651 1.34
  191.0732 C14H9N+ 1 191.073 1.2
  193.0886 C14H11N+ 1 193.0886 -0.11
  194.0964 C14H12N+ 1 194.0964 -0.18
  196.0759 C13H10NO+ 1 196.0757 1.12
  203.072 C15H9N+ 1 203.073 -4.44
  204.0561 C13H6N3+ 2 204.0556 2.24
  205.0762 C14H9N2+ 1 205.076 0.95
  206.0839 C14H10N2+ 1 206.0838 0.44
  207.0919 C14H11N2+ 1 207.0917 1.14
  208.0762 C14H10NO+ 1 208.0757 2.5
  210.0917 C14H12NO+ 1 210.0913 1.52
  217.0881 C16H11N+ 1 217.0886 -2.21
  219.0921 C15H11N2+ 1 219.0917 1.85
  220.0995 C15H12N2+ 1 220.0995 -0.14
  233.1075 C16H13N2+ 1 233.1073 0.58
  234.1152 C16H14N2+ 1 234.1151 0.3
  254.0954 C19H12N+ 1 254.0964 -4
  279.0919 C20H11N2+ 1 279.0917 0.7
  282.0919 C20H12NO+ 1 282.0913 2.02
  306.1046 C23H14O+ 1 306.1039 2.3
  309.1013 C21H13N2O+ 2 309.1022 -3.07
  310.1123 C10H14N8O4+ 1 310.1133 -3.1
  321.0871 C19H9N6+ 2 321.0883 -3.93
  322.0979 C21H12N3O+ 2 322.0975 1.37
  348.103 C24H14NO2+ 1 348.1019 3.26
  351.1 C22H13N3O2+ 3 351.1002 -0.65
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  77.0389 9405.7 37
  80.0496 5153 20
  91.0544 8890.2 35
  105.0447 12178.1 48
  115.054 2972.3 11
  116.0499 3554.5 14
  117.0444 4700.9 18
  140.0499 9971 40
  141.0702 2662 10
  152.0622 80321.2 322
  153.07 77614.1 311
  154.0654 6879.3 27
  155.0607 5137.8 20
  161.0347 41337.4 166
  163.0544 15369.7 61
  164.0622 12920.6 51
  165.07 248767.9 999
  166.0652 15637 62
  166.0781 12377.2 49
  167.0735 9750 39
  167.0854 10473.5 42
  168.0678 7110 28
  173.0349 9309.5 37
  176.0625 7764.7 31
  177.0577 57093.3 229
  178.0778 140364.6 563
  179.0454 10522.6 42
  179.0729 39281.4 157
  180.0808 123037.3 494
  183.0679 2693 10
  190.0654 201769.3 810
  191.0732 98819 396
  192.0798 127180.5276 510
  193.0886 56782 228
  194.0964 34186.3 137
  196.0759 5632.3 22
  203.072 4508.7 18
  204.0561 3504.3 14
  205.0762 107467.2 431
  206.0839 69416.3 278
  207.0919 42250.7 169
  208.0762 3848.4 15
  210.0917 9347.8 37
  217.0881 12374.9 49
  219.0921 35382 142
  220.0995 5186.6 20
  233.1075 15236.9 61
  234.1152 20480.3 82
  254.0954 4818.7 19
  279.0919 8978.3 36
  282.0919 5500.9 22
  306.1046 3869 15
  309.1013 12548 50
  310.1123 3621.4 14
  321.0871 5289.4 21
  322.0979 7124.4 28
  348.103 5071.2 20
  351.1 6890.4 27
//