ACCESSION: EA280412
RECORD_TITLE: Candesartan; LC-ESI-ITFT; MS2; 75%; R=15000; [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 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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 2.12
  80.0496 1 C5H6N+ 80.0495 1.05
  90.0337 1 C6H4N+ 90.0338 -1.17
  91.0542 1 C7H7+ 91.0542 -0.62
  105.0446 1 C6H5N2+ 105.0447 -0.9
  117.0449 1 C7H5N2+ 117.0447 1.84
  129.0449 1 C8H5N2+ 129.0447 1.28
  140.0494 1 C10H6N+ 140.0495 -0.33
  145.0399 1 C8H5N2O+ 145.0396 2
  151.0541 1 C12H7+ 151.0542 -0.97
  152.0621 1 C12H8+ 152.0621 0.52
  153.0699 1 C12H9+ 153.0699 0.41
  154.0652 1 C11H8N+ 154.0651 0.61
  155.0602 1 C10H7N2+ 155.0604 -1.06
  161.0347 1 C8H5N2O2+ 161.0346 0.91
  163.0543 1 C13H7+ 163.0542 0.76
  164.0624 1 C13H8+ 164.0621 2
  165.07 1 C13H9+ 165.0699 0.69
  166.0651 1 C12H8N+ 166.0651 -0.28
  166.0775 1 C13H10+ 166.0777 -1.4
  167.073 1 C12H9N+ 167.073 0.35
  167.0856 1 C13H11+ 167.0855 0.74
  168.0574 1 C12H8O+ 168.057 2.4
  168.0684 1 C11H8N2+ 168.0682 1.19
  169.0653 1 C12H9O+ 169.0648 3.07
  173.0346 1 C9H5N2O2+ 173.0346 0.38
  175.0505 1 C9H7N2O2+ 175.0502 1.69
  176.0623 1 C14H8+ 176.0621 1.58
  177.0573 1 C13H7N+ 177.0573 0.11
  177.0701 1 C14H9+ 177.0699 1.32
  178.0653 1 C13H8N+ 178.0651 0.87
  178.0778 1 C14H10+ 178.0777 0.27
  179.0459 1 C8H7N2O3+ 179.0451 4.2
  179.0607 1 C12H7N2+ 179.0604 1.54
  179.0731 1 C13H9N+ 179.073 0.67
  179.0853 1 C14H11+ 179.0855 -1.21
  180.0808 1 C13H10N+ 180.0808 0.3
  181.0761 1 C12H9N2+ 181.076 0.14
  190.0652 1 C14H8N+ 190.0651 0.39
  191.073 1 C14H9N+ 191.073 0.31
  192.0682 1 C13H8N2+ 192.0682 0.16
  192.0808 1 C14H10N+ 192.0808 0.07
  193.0762 1 C13H9N2+ 193.076 0.91
  193.0886 1 C14H11N+ 193.0886 0.15
  194.0965 1 C14H12N+ 194.0964 0.59
  196.0755 1 C13H10NO+ 196.0757 -0.87
  203.0734 1 C15H9N+ 203.073 2.16
  205.076 1 C14H9N2+ 205.076 0.07
  206.0839 1 C14H10N2+ 206.0838 0.44
  207.0916 1 C14H11N2+ 207.0917 -0.55
  210.0912 1 C14H12NO+ 210.0913 -0.48
  216.0813 1 C16H10N+ 216.0808 2.19
  217.0883 1 C16H11N+ 217.0886 -1.25
  218.0844 1 C15H10N2+ 218.0838 2.48
  218.0971 1 C16H12N+ 218.0964 3.18
  219.0918 1 C15H11N2+ 219.0917 0.8
  220.1004 1 C15H12N2+ 220.0995 3.95
  233.1078 1 C16H13N2+ 233.1073 1.87
  234.1153 1 C16H14N2+ 234.1151 0.51
  254.0966 1 C19H12N+ 254.0964 0.61
  263.13 1 C18H17NO+ 263.1305 -1.85
  279.0914 1 C20H11N2+ 279.0917 -1.06
  281.1075 1 C20H13N2+ 281.1073 0.77
  282.0922 1 C20H12NO+ 282.0913 3.05
  293.095 1 C20H11N3+ 293.0947 0.89
  294.0789 1 C20H10N2O+ 294.0788 0.6
  296.1186 1 C20H14N3+ 296.1182 1.3
  297.1019 1 C20H13N2O+ 297.1022 -1.28
  307.0861 1 C21H11N2O+ 307.0866 -1.56
  308.0954 1 C21H12N2O+ 308.0944 3.13
  308.1187 1 C21H14N3+ 308.1182 1.61
  309.1028 1 C21H13N2O+ 309.1022 1.75
  310.1093 1 C21H14N2O+ 310.1101 -2.47
  322.0963 1 C21H12N3O+ 322.0975 -3.81
  351.0998 1 C22H13N3O2+ 351.1002 -1.25
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  77.0387 6691.3 38
  80.0496 4474.5 25
  90.0337 2913.7 16
  91.0542 4058.3 23
  105.0446 7351.3 41
  117.0449 3400.4 19
  129.0449 2635.5 14
  140.0494 12119.4 68
  145.0399 5748.4 32
  151.0541 9576.8 54
  152.0621 57477.7 326
  153.0699 58036 329
  154.0652 3482.2 19
  155.0602 3445.3 19
  161.0347 29945.4 170
  163.0543 14163 80
  164.0624 5867.4 33
  165.07 175811.7 999
  166.0651 8971.5 50
  166.0775 8505.5 48
  167.073 7444.3 42
  167.0856 10433.5 59
  168.0574 2655 15
  168.0684 4998 28
  169.0653 2279.7 12
  173.0346 10416.9 59
  175.0505 2026.5 11
  176.0623 5362.6 30
  177.0573 36282.9 206
  177.0701 8319.9 47
  178.0653 20556.2 116
  178.0778 110528.2 628
  179.0459 3400.3 19
  179.0607 4830.1 27
  179.0731 33532.9 190
  179.0853 2301.3 13
  180.0808 98050.8 557
  181.0761 5369.4 30
  190.0652 136714.2 776
  191.073 73803 419
  192.0682 50104.9 284
  192.0808 93157.3 529
  193.0762 3867 21
  193.0886 43767.2 248
  194.0965 24545.8 139
  196.0755 3754.3 21
  203.0734 2432.9 13
  205.076 73609.1 418
  206.0839 47843.4 271
  207.0916 28174.8 160
  210.0912 8016.2 45
  216.0813 3806.1 21
  217.0883 6774.3 38
  218.0844 2078.3 11
  218.0971 3250.3 18
  219.0918 20777.6 118
  220.1004 3526.2 20
  233.1078 10226.7 58
  234.1153 12314 69
  254.0966 2662.7 15
  263.13 3197.4 18
  279.0914 5935.5 33
  281.1075 3708.8 21
  282.0922 4008.4 22
  293.095 4462.8 25
  294.0789 4946.7 28
  296.1186 3379.3 19
  297.1019 5527.3 31
  307.0861 2600.5 14
  308.0954 4790.6 27
  308.1187 4218.1 23
  309.1028 7803.1 44
  310.1093 2731.6 15
  322.0963 2214.4 12
  351.0998 6480.4 36
