ACCESSION: MSBNK-Eawag-EA280413
RECORD_TITLE: Candesartan; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-0ftf-0910000000-0468a1554ab3d27acb6e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0387 C6H5+ 1 77.0386 1.21
  80.0495 C5H6N+ 1 80.0495 0.55
  90.0339 C6H4N+ 1 90.0338 0.83
  91.0542 C7H7+ 1 91.0542 0.15
  105.0448 C6H5N2+ 1 105.0447 0.72
  115.0543 C9H7+ 1 115.0542 0.9
  117.0448 C7H5N2+ 1 117.0447 0.82
  129.0447 C8H5N2+ 1 129.0447 -0.35
  139.0544 C11H7+ 1 139.0542 1.17
  140.0497 C10H6N+ 1 140.0495 1.39
  145.0397 C8H5N2O+ 1 145.0396 0.69
  151.0543 C12H7+ 1 151.0542 0.68
  152.0622 C12H8+ 1 152.0621 0.98
  153.07 C12H9+ 1 153.0699 0.81
  154.0653 C11H8N+ 1 154.0651 1.26
  155.0605 C10H7N2+ 1 155.0604 0.94
  161.0347 C8H5N2O2+ 1 161.0346 1.16
  163.0543 C13H7+ 1 163.0542 0.7
  164.0495 C12H6N+ 1 164.0495 0.21
  164.0621 C13H8+ 1 164.0621 0.54
  165.07 C13H9+ 1 165.0699 0.93
  166.0651 C12H8N+ 1 166.0651 0.15
  166.0779 C13H10+ 1 166.0777 0.89
  167.073 C12H9N+ 1 167.073 0.53
  167.0858 C13H11+ 1 167.0855 1.58
  168.0571 C12H8O+ 1 168.057 0.8
  168.0683 C11H8N2+ 1 168.0682 0.3
  169.0649 C12H9O+ 1 169.0648 0.7
  173.0348 C9H5N2O2+ 1 173.0346 1.19
  176.0621 C14H8+ 1 176.0621 0.1
  177.0574 C13H7N+ 1 177.0573 0.62
  177.07 C14H9+ 1 177.0699 0.41
  178.0652 C13H8N+ 1 178.0651 0.7
  178.0778 C14H10+ 1 178.0777 0.66
  179.045 C8H7N2O3+ 1 179.0451 -0.66
  179.0604 C12H7N2+ 1 179.0604 0.31
  179.073 C13H9N+ 1 179.073 0.44
  180.0808 C13H10N+ 1 180.0808 0.3
  181.0765 C12H9N2+ 1 181.076 2.74
  183.0674 C12H9NO+ 2 183.0679 -2.54
  190.0652 C14H8N+ 1 190.0651 0.55
  191.073 C14H9N+ 1 191.073 0.36
  192.0683 C13H8N2+ 1 192.0682 0.37
  192.0808 C14H10N+ 1 192.0808 0.33
  193.0886 C14H11N+ 1 193.0886 0.15
  194.0965 C14H12N+ 1 194.0964 0.12
  196.0757 C13H10NO+ 1 196.0757 0.05
  203.073 C15H9N+ 1 203.073 0.24
  204.0557 C13H6N3+ 1 204.0556 0.62
  205.0761 C14H9N2+ 1 205.076 0.42
  206.0839 C14H10N2+ 1 206.0838 0.34
  207.092 C14H11N2+ 1 207.0917 1.57
  216.0808 C16H10N+ 1 216.0808 -0.07
  217.0885 C16H11N+ 1 217.0886 -0.33
  218.0836 C15H10N2+ 1 218.0838 -1.1
  219.0917 C15H11N2+ 1 219.0917 0.16
  233.1076 C16H13N2+ 1 233.1073 1.09
  234.1154 C16H14N2+ 1 234.1151 1.11
  254.0961 C19H12N+ 1 254.0964 -1.09
  279.0917 C20H11N2+ 1 279.0917 0.2
  281.1069 C20H13N2+ 1 281.1073 -1.4
  282.0915 C20H12NO+ 1 282.0913 0.57
  293.095 C20H11N3+ 2 293.0947 0.82
  294.0787 C20H10N2O+ 2 294.0788 -0.15
  296.1182 C20H14N3+ 2 296.1182 -0.22
  297.1031 C20H13N2O+ 1 297.1022 2.8
  307.0869 C21H11N2O+ 1 307.0866 0.95
  308.0952 C21H12N2O+ 1 308.0944 2.68
  423.1632 C20H21N7O4+ 1 423.165 -4.21
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  77.0387 7687.2 47
  80.0495 3642.5 22
  90.0339 4132.8 25
  91.0542 5581.8 34
  105.0448 16835 103
  115.0543 3789.8 23
  117.0448 3169.5 19
  129.0447 3438.5 21
  139.0544 5091.1 31
  140.0497 10414.6 63
  145.0397 1664.5 10
  151.0543 19264.7 118
  152.0622 102558 630
  153.07 35839.5 220
  154.0653 5308.7 32
  155.0605 6528.4 40
  161.0347 10438.8 64
  163.0543 22126.8 135
  164.0495 5697.9 35
  164.0621 15154 93
  165.07 162579.9 999
  166.0651 11212.3 68
  166.0779 4863.9 29
  167.073 5510.3 33
  167.0858 3080.9 18
  168.0571 6967.5 42
  168.0683 5464.4 33
  169.0649 4380.6 26
  173.0348 2055.9 12
  176.0621 11666.7 71
  177.0574 45019.4 276
  177.07 20105.7 123
  178.0652 20762.4 127
  178.0778 84922.1 521
  179.045 2498.6 15
  179.0604 12194.5 74
  179.073 33372.6 205
  180.0808 39144.5 240
  181.0765 2325 14
  183.0674 1387.9 8
  190.0652 156239.6 960
  191.073 39580.4 243
  192.0683 33775.7 207
  192.0808 41830.8 257
  193.0886 16905.5 103
  194.0965 8883.9 54
  196.0757 3173.5 19
  203.073 2718.4 16
  204.0557 1886 11
  205.0761 80026.4 491
  206.0839 16880.7 103
  207.092 2740.4 16
  216.0808 2827.5 17
  217.0885 4460 27
  218.0836 4589.1 28
  219.0917 14274.8 87
  233.1076 7403.4 45
  234.1154 1809 11
  254.0961 3886 23
  279.0917 7823.9 48
  281.1069 2680.2 16
  282.0915 2114.9 12
  293.095 3381.6 20
  294.0787 6500.6 39
  296.1182 2048.3 12
  297.1031 2010.8 12
  307.0869 1607.1 9
  308.0952 1820.6 11
  423.1632 2685.7 16
//