ACCESSION: MSBNK-Athens_Univ-AU213706
RECORD_TITLE: Candesartan; LC-ESI-QTOF; MS2; CE: Ramp 24.4-36.6 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2137

CH$NAME: Candesartan
CH$NAME: 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₄H₂₀N₆O₃
CH$EXACT_MASS: 440.1596885
CH$SMILES: CCOC1=NC2=CC=CC(C(O)=O)=C2N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1
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 145040-37-5
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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 24.4-36.6 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.056 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 278.1907
MS$FOCUSED_ION: PRECURSOR_M/Z 441.167
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0bti-0392000000-6c3d10f05b19cac072f2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  152.06 C7H8N2O2+ 3 152.058 12.75
  153.0689 C12H9+ 2 153.0699 -6.4
  161.0332 C6H3N5O+ 2 161.0332 0.17
  165.0678 C8H9N2O2+ 3 165.0659 11.62
  167.0824 C8H11N2O2+ 3 167.0815 5.48
  173.0334 C7H3N5O+ 2 173.0332 1.07
  178.0768 C14H10+ 3 178.0777 -4.92
  179.0431 C6H5N5O2+ 2 179.0438 -3.91
  179.0828 C9H11N2O2+ 3 179.0815 7.13
  180.079 C10H12O3+ 4 180.0781 5.21
  181.0829 C9[13]CH12O3+ 1 181.082 5.2
  189.0625 C8H7N5O+ 2 189.0645 -10.55
  190.0643 C14H8N+ 4 190.0651 -4.38
  191.0452 C9H7N2O3+ 4 191.0451 0.64
  191.0708 C11H11O3+ 4 191.0703 2.54
  192.0793 C11H12O3+ 4 192.0781 6.29
  193.0865 C11H13O3+ 4 193.0859 3.01
  194.0954 C14H12N+ 4 194.0964 -5.48
  195.0998 C13[13]CH12N+ 1 195.1003 -2.71
  205.0736 C11H11NO3+ 3 205.0733 1.46
  206.082 C11H12NO3+ 3 206.0812 4.23
  207.0911 C11H13NO3+ 3 207.089 10.36
  208.094 C10[13]CH13NO3+ 1 208.0929 5.06
  208.1118 C15H14N+ 4 208.1121 -1.46
  209.1128 C14[13]CH14N+ 1 209.116 -14.99
  210.0901 C12H10N4+ 4 210.09 0.27
  211.0935 C11[13]CH10N4+ 1 211.0939 -1.76
  218.0939 C13H14O3+ 4 218.0937 0.48
  219.0954 C9H11N6O+ 3 219.0989 -16.09
  220.0978 C12H14NO3+ 3 220.0968 4.59
  233.0744 C15H9N2O+ 4 233.0709 14.77
  233.1103 C16H13N2+ 4 233.1073 12.55
  234.1142 C16H14N2+ 3 234.1151 -4.19
  235.0966 C14H11N4+ 4 235.0978 -5.23
  235.1225 C16H15N2+ 3 235.123 -2.18
  236.1 C13[13]CH11N4+ 1 236.1017 -7.4
  236.1256 C15[13]CH15N2+ 1 236.1269 -5.5
  251.1277 C12H17N3O3+ 4 251.1264 4.84
  263.1282 C16H15N4+ 4 263.1291 -3.63
  264.1317 C15[13]CH15N4+ 1 264.133 -5.06
  265.134 C14[13]C2H15N4+ 1 265.1364 -8.82
  308.1178 C21H14N3+ 4 308.1182 -1.25
  309.1054 C21H13N2O+ 5 309.1022 10.3
  310.1148 C15H14N6O2+ 5 310.1173 -7.9
  337.0992 C22H13N2O2+ 3 337.0972 6.2
  338.1056 C22H14N2O2+ 3 338.105 1.86
  339.1113 C20H13N5O+ 2 339.1115 -0.41
  349.1046 C17H13N6O3+ 4 349.1044 0.73
  350.0934 C24H14O3+ 3 350.0937 -1.06
  351.0984 C23[13]CH14O3+ 1 351.0976 2.06
  352.1078 C20H12N6O+ 3 352.1067 3.13
  353.1102 C19[13]CH12N6O+ 1 353.1106 -1.17
  367.1169 C22H15N4O2+ 3 367.119 -5.64
  368.0981 C20H12N6O2+ 4 368.1016 -9.71
  368.1168 C23H16N2O3+ 2 368.1155 3.3
  380.141 C24H18N3O2+ 2 380.1394 4.31
  381.1452 C23[13]CH18N3O2+ 1 381.1433 5.19
  395.1496 C24H19N4O2+ 1 395.1503 -1.53
  396.1562 C24H20N4O2+ 1 396.1581 -4.82
  423.1545 C24H19N6O2+ 1 423.1564 -4.43
  424.1602 C23[13]CH19N6O2+ 1 424.1603 -0.28
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  152.06 352 19
  153.0689 1096 60
  161.0332 376 20
  165.0678 1468 80
  167.0824 568 31
  173.0334 376 20
  178.0768 1920 105
  179.0431 464 25
  179.0828 612 33
  180.079 3840 211
  181.0829 544 29
  189.0625 312 17
  190.0643 2712 149
  191.0452 564 31
  191.0708 1228 67
  192.0793 2716 149
  193.0865 2284 125
  194.0954 4488 247
  195.0998 884 48
  205.0736 640 35
  206.082 2188 120
  207.0911 18148 999
  208.094 3592 197
  208.1118 1076 59
  209.1128 308 16
  210.0901 8276 455
  211.0935 1236 68
  218.0939 1152 63
  219.0954 432 23
  220.0978 1176 64
  233.0744 352 19
  233.1103 600 33
  234.1142 1464 80
  235.0966 5768 317
  235.1225 8012 441
  236.1 1252 68
  236.1256 1980 108
  251.1277 396 21
  263.1282 10868 598
  264.1317 2168 119
  265.134 312 17
  308.1178 388 21
  309.1054 640 35
  310.1148 412 22
  337.0992 480 26
  338.1056 2916 160
  339.1113 1268 69
  349.1046 1016 55
  350.0934 1876 103
  351.0984 440 24
  352.1078 4816 265
  353.1102 1368 75
  367.1169 780 42
  368.0981 324 17
  368.1168 396 21
  380.141 1152 63
  381.1452 440 24
  395.1496 1704 93
  396.1562 772 42
  423.1545 1904 104
  424.1602 512 28
//