ACCESSION: EA280413
RECORD_TITLE: Candesartan; LC-ESI-ITFT; MS2; 90%; R=30000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2011 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$LINK: CHEMSPIDER 2445
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  77.0387 1 C6H5+ 77.0386 1.21
  80.0495 1 C5H6N+ 80.0495 0.55
  90.0339 1 C6H4N+ 90.0338 0.83
  91.0542 1 C7H7+ 91.0542 0.15
  105.0448 1 C6H5N2+ 105.0447 0.72
  115.0543 1 C9H7+ 115.0542 0.9
  117.0448 1 C7H5N2+ 117.0447 0.82
  129.0447 1 C8H5N2+ 129.0447 -0.35
  139.0544 1 C11H7+ 139.0542 1.17
  140.0497 1 C10H6N+ 140.0495 1.39
  145.0397 1 C8H5N2O+ 145.0396 0.69
  151.0543 1 C12H7+ 151.0542 0.68
  152.0622 1 C12H8+ 152.0621 0.98
  153.07 1 C12H9+ 153.0699 0.81
  154.0653 1 C11H8N+ 154.0651 1.26
  155.0605 1 C10H7N2+ 155.0604 0.94
  161.0347 1 C8H5N2O2+ 161.0346 1.16
  163.0543 1 C13H7+ 163.0542 0.7
  164.0495 1 C12H6N+ 164.0495 0.21
  164.0621 1 C13H8+ 164.0621 0.54
  165.07 1 C13H9+ 165.0699 0.93
  166.0651 1 C12H8N+ 166.0651 0.15
  166.0779 1 C13H10+ 166.0777 0.89
  167.073 1 C12H9N+ 167.073 0.53
  167.0858 1 C13H11+ 167.0855 1.58
  168.0571 1 C12H8O+ 168.057 0.8
  168.0683 1 C11H8N2+ 168.0682 0.3
  169.0649 1 C12H9O+ 169.0648 0.7
  173.0348 1 C9H5N2O2+ 173.0346 1.19
  176.0621 1 C14H8+ 176.0621 0.1
  177.0574 1 C13H7N+ 177.0573 0.62
  177.07 1 C14H9+ 177.0699 0.41
  178.0652 1 C13H8N+ 178.0651 0.7
  178.0778 1 C14H10+ 178.0777 0.66
  179.045 1 C8H7N2O3+ 179.0451 -0.66
  179.0604 1 C12H7N2+ 179.0604 0.31
  179.073 1 C13H9N+ 179.073 0.44
  180.0808 1 C13H10N+ 180.0808 0.3
  181.0765 1 C12H9N2+ 181.076 2.74
  183.0674 1 C12H9NO+ 183.0679 -2.54
  190.0652 1 C14H8N+ 190.0651 0.55
  191.073 1 C14H9N+ 191.073 0.36
  192.0683 1 C13H8N2+ 192.0682 0.37
  192.0808 1 C14H10N+ 192.0808 0.33
  193.0886 1 C14H11N+ 193.0886 0.15
  194.0965 1 C14H12N+ 194.0964 0.12
  196.0757 1 C13H10NO+ 196.0757 0.05
  203.073 1 C15H9N+ 203.073 0.24
  204.0557 1 C13H6N3+ 204.0556 0.62
  205.0761 1 C14H9N2+ 205.076 0.42
  206.0839 1 C14H10N2+ 206.0838 0.34
  207.092 1 C14H11N2+ 207.0917 1.57
  216.0808 1 C16H10N+ 216.0808 -0.07
  217.0885 1 C16H11N+ 217.0886 -0.33
  218.0836 1 C15H10N2+ 218.0838 -1.1
  219.0917 1 C15H11N2+ 219.0917 0.16
  233.1076 1 C16H13N2+ 233.1073 1.09
  234.1154 1 C16H14N2+ 234.1151 1.11
  254.0961 1 C19H12N+ 254.0964 -1.09
  279.0917 1 C20H11N2+ 279.0917 0.2
  281.1069 1 C20H13N2+ 281.1073 -1.4
  282.0915 1 C20H12NO+ 282.0913 0.57
  293.095 1 C20H11N3+ 293.0947 0.82
  294.0787 1 C20H10N2O+ 294.0788 -0.15
  296.1182 1 C20H14N3+ 296.1182 -0.22
  297.1031 1 C20H13N2O+ 297.1022 2.8
  307.0869 1 C21H11N2O+ 307.0866 0.95
  308.0952 1 C21H12N2O+ 308.0944 2.68
  423.1632 1 C20H21N7O4+ 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
