ACCESSION: MSBNK-Eawag-EA280411
RECORD_TITLE: Candesartan; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0006-0931000000-30b595e099863925404a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0388 C6H5+ 1 77.0386 3.29
  80.0496 C5H6N+ 1 80.0495 1.43
  115.0541 C9H7+ 1 115.0542 -0.93
  129.0447 C8H5N2+ 1 129.0447 -0.35
  140.0496 C10H6N+ 1 140.0495 0.53
  145.0397 C8H5N2O+ 1 145.0396 0.63
  152.0621 C12H8+ 1 152.0621 0.45
  153.0699 C12H9+ 1 153.0699 0.41
  161.0346 C8H5N2O2+ 1 161.0346 0.6
  163.0542 C13H7+ 1 163.0542 -0.1
  165.0699 C13H9+ 1 165.0699 0.32
  166.0652 C12H8N+ 1 166.0651 0.51
  166.0774 C13H10+ 1 166.0777 -2.06
  167.0727 C12H9N+ 1 167.073 -1.5
  167.0857 C13H11+ 1 167.0855 1.04
  173.0346 C9H5N2O2+ 1 173.0346 0.04
  177.0574 C13H7N+ 1 177.0573 0.5
  177.0696 C14H9+ 1 177.0699 -1.28
  178.0656 C13H8N+ 1 178.0651 2.44
  178.0778 C14H10+ 1 178.0777 0.33
  179.0452 C8H7N2O3+ 1 179.0451 0.51
  179.073 C13H9N+ 1 179.073 0.39
  179.0858 C14H11+ 1 179.0855 1.64
  180.0808 C13H10N+ 1 180.0808 0.36
  181.0763 C12H9N2+ 1 181.076 1.47
  189.066 C10H9N2O2+ 1 189.0659 0.88
  190.0652 C14H8N+ 1 190.0651 0.34
  191.073 C14H9N+ 1 191.073 0.05
  192.0683 C13H8N2+ 1 192.0682 0.63
  192.0808 C14H10N+ 1 192.0808 0.33
  193.0759 C13H9N2+ 1 193.076 -0.9
  193.0886 C14H11N+ 1 193.0886 0.15
  194.0965 C14H12N+ 1 194.0964 0.38
  196.0751 C13H10NO+ 2 196.0757 -3.21
  203.0734 C15H9N+ 1 203.073 1.97
  205.076 C14H9N2+ 1 205.076 0.03
  206.0839 C14H10N2+ 1 206.0838 0.39
  207.0917 C14H11N2+ 1 207.0917 0.07
  208.1123 C15H14N+ 1 208.1121 0.98
  210.0913 C14H12NO+ 1 210.0913 -0.14
  217.0886 C16H11N+ 1 217.0886 0.13
  218.0968 C16H12N+ 1 218.0964 1.53
  219.0917 C15H11N2+ 1 219.0917 0.34
  220.0998 C15H12N2+ 1 220.0995 1.41
  233.107 C16H13N2+ 1 233.1073 -1.35
  234.1153 C16H14N2+ 1 234.1151 0.47
  235.1229 C16H15N2+ 1 235.123 -0.23
  263.1325 C7H17N7O4+ 1 263.1337 -4.38
  279.0905 C20H11N2+ 1 279.0917 -4.25
  282.0918 C20H12NO+ 1 282.0913 1.7
  296.1173 C20H14N3+ 1 296.1182 -3.09
  297.1017 C20H13N2O+ 2 297.1022 -1.92
  306.1024 C23H14O+ 2 306.1039 -4.86
  308.0956 C21H12N2O+ 1 308.0944 4.01
  308.1186 C21H14N3+ 2 308.1182 1.19
  309.1025 C21H13N2O+ 1 309.1022 0.88
  310.1108 C21H14N2O+ 1 310.1101 2.37
  321.0896 C19H9N6+ 3 321.0883 3.98
  322.0969 C21H12N3O+ 2 322.0975 -1.76
  324.1135 C21H14N3O+ 2 324.1131 0.99
  334.0966 C20H10N6+ 2 334.0961 1.45
  337.0969 C22H13N2O2+ 2 337.0972 -0.81
  348.101 C24H14NO2+ 2 348.1019 -2.63
  349.1074 C22H13N4O+ 1 349.1084 -2.86
  350.0923 C22H12N3O2+ 3 350.0924 -0.38
  351.1004 C22H13N3O2+ 3 351.1002 0.43
  352.1083 C22H14N3O2+ 3 352.1081 0.67
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  77.0388 1734.4 13
  80.0496 2996.9 23
  115.0541 3558.5 27
  129.0447 2820.5 21
  140.0496 8209.6 63
  145.0397 2783 21
  152.0621 20166.7 156
  153.0699 36392.4 281
  161.0346 30225.9 234
  163.0542 6957.2 53
  165.0699 124366.3 963
  166.0652 5838.7 45
  166.0774 4039 31
  167.0727 8328.1 64
  167.0857 18335.5 142
  173.0346 12287.3 95
  177.0574 17758.4 137
  177.0696 7815.5 60
  178.0656 9158.9 70
  178.0778 90857.5 703
  179.0452 4501 34
  179.073 13390.8 103
  179.0858 5663.2 43
  180.0808 123239.5 954
  181.0763 2668.4 20
  189.066 10230.8 79
  190.0652 106695.7 826
  191.073 59404 460
  192.0683 40747.6 315
  192.0808 128951.5 999
  193.0759 2826.6 21
  193.0886 55283.4 428
  194.0965 71017.8 550
  196.0751 3084.2 23
  203.0734 2048.8 15
  205.076 45027.3 348
  206.0839 81145.5 628
  207.0917 110527.7 856
  208.1123 12639.7 97
  210.0913 41917.4 324
  217.0886 10174 78
  218.0968 9031.4 69
  219.0917 24434.1 189
  220.0998 12384 95
  233.107 10465.6 81
  234.1153 28730.6 222
  235.1229 21349.7 165
  263.1325 3394.4 26
  279.0905 3173 24
  282.0918 4271.7 33
  296.1173 2904.2 22
  297.1017 2157 16
  306.1024 3490.9 27
  308.0956 3898.5 30
  308.1186 15700.7 121
  309.1025 21185.5 164
  310.1108 6435.8 49
  321.0896 2028.5 15
  322.0969 6479.9 50
  324.1135 15411.1 119
  334.0966 4396.2 34
  337.0969 6708.4 51
  348.101 4307.1 33
  349.1074 5642.2 43
  350.0923 5439.4 42
  351.1004 7337.7 56
  352.1083 19795.9 153
//