ACCESSION: MSBNK-Eawag-EA280412
RECORD_TITLE: Candesartan; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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 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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0006-0910000000-b0e858bc66d29221b761
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0387 C6H5+ 1 77.0386 2.12
  80.0496 C5H6N+ 1 80.0495 1.05
  90.0337 C6H4N+ 1 90.0338 -1.17
  91.0542 C7H7+ 1 91.0542 -0.62
  105.0446 C6H5N2+ 1 105.0447 -0.9
  117.0449 C7H5N2+ 1 117.0447 1.84
  129.0449 C8H5N2+ 1 129.0447 1.28
  140.0494 C10H6N+ 1 140.0495 -0.33
  145.0399 C8H5N2O+ 1 145.0396 2
  151.0541 C12H7+ 1 151.0542 -0.97
  152.0621 C12H8+ 1 152.0621 0.52
  153.0699 C12H9+ 1 153.0699 0.41
  154.0652 C11H8N+ 1 154.0651 0.61
  155.0602 C10H7N2+ 1 155.0604 -1.06
  161.0347 C8H5N2O2+ 1 161.0346 0.91
  163.0543 C13H7+ 1 163.0542 0.76
  164.0624 C13H8+ 1 164.0621 2
  165.07 C13H9+ 1 165.0699 0.69
  166.0651 C12H8N+ 1 166.0651 -0.28
  166.0775 C13H10+ 1 166.0777 -1.4
  167.073 C12H9N+ 1 167.073 0.35
  167.0856 C13H11+ 1 167.0855 0.74
  168.0574 C12H8O+ 1 168.057 2.4
  168.0684 C11H8N2+ 1 168.0682 1.19
  169.0653 C12H9O+ 1 169.0648 3.07
  173.0346 C9H5N2O2+ 1 173.0346 0.38
  175.0505 C9H7N2O2+ 1 175.0502 1.69
  176.0623 C14H8+ 1 176.0621 1.58
  177.0573 C13H7N+ 1 177.0573 0.11
  177.0701 C14H9+ 1 177.0699 1.32
  178.0653 C13H8N+ 1 178.0651 0.87
  178.0778 C14H10+ 1 178.0777 0.27
  179.0459 C8H7N2O3+ 1 179.0451 4.2
  179.0607 C12H7N2+ 1 179.0604 1.54
  179.0731 C13H9N+ 1 179.073 0.67
  179.0853 C14H11+ 1 179.0855 -1.21
  180.0808 C13H10N+ 1 180.0808 0.3
  181.0761 C12H9N2+ 1 181.076 0.14
  190.0652 C14H8N+ 1 190.0651 0.39
  191.073 C14H9N+ 1 191.073 0.31
  192.0682 C13H8N2+ 1 192.0682 0.16
  192.0808 C14H10N+ 1 192.0808 0.07
  193.0762 C13H9N2+ 1 193.076 0.91
  193.0886 C14H11N+ 1 193.0886 0.15
  194.0965 C14H12N+ 1 194.0964 0.59
  196.0755 C13H10NO+ 1 196.0757 -0.87
  203.0734 C15H9N+ 1 203.073 2.16
  205.076 C14H9N2+ 1 205.076 0.07
  206.0839 C14H10N2+ 1 206.0838 0.44
  207.0916 C14H11N2+ 1 207.0917 -0.55
  210.0912 C14H12NO+ 1 210.0913 -0.48
  216.0813 C16H10N+ 1 216.0808 2.19
  217.0883 C16H11N+ 1 217.0886 -1.25
  218.0844 C15H10N2+ 1 218.0838 2.48
  218.0971 C16H12N+ 1 218.0964 3.18
  219.0918 C15H11N2+ 1 219.0917 0.8
  220.1004 C15H12N2+ 1 220.0995 3.95
  233.1078 C16H13N2+ 1 233.1073 1.87
  234.1153 C16H14N2+ 1 234.1151 0.51
  254.0966 C19H12N+ 1 254.0964 0.61
  263.13 C18H17NO+ 2 263.1305 -1.85
  279.0914 C20H11N2+ 1 279.0917 -1.06
  281.1075 C20H13N2+ 1 281.1073 0.77
  282.0922 C20H12NO+ 1 282.0913 3.05
  293.095 C20H11N3+ 2 293.0947 0.89
  294.0789 C20H10N2O+ 1 294.0788 0.6
  296.1186 C20H14N3+ 2 296.1182 1.3
  297.1019 C20H13N2O+ 2 297.1022 -1.28
  307.0861 C21H11N2O+ 2 307.0866 -1.56
  308.0954 C21H12N2O+ 1 308.0944 3.13
  308.1187 C21H14N3+ 2 308.1182 1.61
  309.1028 C21H13N2O+ 1 309.1022 1.75
  310.1093 C21H14N2O+ 2 310.1101 -2.47
  322.0963 C21H12N3O+ 2 322.0975 -3.81
  351.0998 C22H13N3O2+ 2 351.1002 -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
//