ACCESSION: MSBNK-Athens_Univ-AU213705
RECORD_TITLE: Candesartan; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.12.05
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 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=NNN=N1
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$INSTRUMENT: Bruker maXis Impact
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 7.7 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$FOCUSED_ION: BASE_PEAK 251.1539
MS$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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-0a4l-0941000000-960f676aef7b7f30eb65
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
140.0497 C10H6N+ 1 140.0495 1.56
152.0614 C12H8+ 1 152.0621 -4.46
153.068 C12H9+ 2 153.0699 -12.43
154.0705 C5H8N5O+ 1 154.0723 -12.19
161.0333 C6H3N5O+ 2 161.0332 0.34
163.0527 C13H7+ 2 163.0542 -9.23
164.0609 C13H8+ 2 164.0621 -7.29
165.0693 C13H9+ 1 165.0699 -3.36
166.072 C6H8N5O+ 2 166.0723 -1.78
167.0709 C9H11O3+ 4 167.0703 3.48
167.0844 C13H11+ 2 167.0855 -6.46
168.0669 C11H8N2+ 3 168.0682 -7.78
169.0634 C10H7N3+ 3 169.0634 -0.52
173.0356 C9H5N2O2+ 3 173.0346 6.09
177.0566 C13H7N+ 3 177.0573 -3.76
177.0681 C14H9+ 2 177.0699 -9.97
178.0768 C14H10+ 2 178.0777 -5.04
179.0439 C6H5N5O2+ 2 179.0438 0.89
179.0775 C7H9N5O+ 1 179.0802 -14.87
180.0798 C13H10N+ 3 180.0808 -5.37
181.0827 C12[13]CH10N+ 1 181.0847 -11.16
182.0852 C12H10N2+ 1 182.0838 7.55
189.0637 C8H7N5O+ 2 189.0645 -4.37
191.0712 C11H11O3+ 4 191.0703 4.86
192.0795 C14H10N+ 3 192.0808 -6.43
193.0863 C11H13O3+ 4 193.0859 1.77
194.0953 C14H12N+ 3 194.0964 -5.91
195.0978 C7H11N6O+ 3 195.0989 -5.42
196.0738 C11H8N4+ 4 196.0743 -2.57
205.0751 C14H9N2+ 3 205.076 -4.71
206.0825 C11H12NO3+ 3 206.0812 6.44
207.0904 C14H11N2+ 3 207.0917 -6.09
208.0774 C14H10NO+ 2 208.0757 8.36
208.0945 C13[13]CH11N2+ 1 208.0956 -4.95
208.1124 C15H14N+ 2 208.1121 1.58
210.0907 C14H12NO+ 3 210.0913 -2.83
211.0943 C7H11N6O2+ 3 211.0938 2.42
217.0925 C10H11N5O+ 2 217.0958 -15.14
218.0945 C13H14O3+ 4 218.0937 3.39
219.0906 C15H11N2+ 3 219.0917 -4.77
220.0988 C15H12N2+ 3 220.0995 -3.27
233.1071 C16H13N2+ 3 233.1073 -1.03
234.1159 C16H14N2+ 2 234.1151 3.37
235.1202 C13H17NO3+ 3 235.1203 -0.22
236.1281 C13H18NO3+ 3 236.1281 0.1
308.0969 C21H12N2O+ 4 308.0944 8.03
308.117 C21H14N3+ 4 308.1182 -3.92
309.1037 C21H13N2O+ 4 309.1022 4.79
310.1097 C21H14N2O+ 3 310.1101 -1.33
322.1003 C23H14O2+ 4 322.0988 4.68
324.1148 C23H16O2+ 4 324.1145 1.12
337.0973 C22H13N2O2+ 2 337.0972 0.3
348.1018 C24H14NO2+ 3 348.1019 -0.23
349.0851 C22H11N3O2+ 3 349.0846 1.54
349.1062 C17H13N6O3+ 3 349.1044 5.15
350.0921 C22H12N3O2+ 3 350.0924 -0.73
351.1011 C24H15O3+ 3 351.1016 -1.34
352.1071 C20H12N6O+ 3 352.1067 1.02
353.1119 C20H13N6O+ 3 353.1145 -7.52
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
140.0497 376 43
152.0614 2168 252
153.068 2696 314
154.0705 568 66
161.0333 1448 168
163.0527 956 111
164.0609 388 45
165.0693 5140 598
166.072 1104 128
167.0709 368 42
167.0844 1168 136
168.0669 304 35
169.0634 436 50
173.0356 656 76
177.0566 888 103
177.0681 816 95
178.0768 5588 650
179.0439 1108 129
179.0775 1088 126
180.0798 8128 946
181.0827 1036 120
182.0852 340 39
189.0637 548 63
191.0712 5044 587
192.0795 4836 563
193.0863 2540 295
194.0953 3048 355
195.0978 592 68
196.0738 564 65
205.0751 3560 414
206.0825 5844 680
207.0904 8576 999
208.0774 400 46
208.0945 1012 117
208.1124 428 49
210.0907 2436 283
211.0943 652 75
217.0925 568 66
218.0945 480 55
219.0906 1060 123
220.0988 948 110
233.1071 500 58
234.1159 1572 183
235.1202 1228 143
236.1281 300 34
308.0969 312 36
308.117 624 72
309.1037 1064 123
310.1097 480 55
322.1003 404 47
324.1148 728 84
337.0973 396 46
348.1018 360 41
349.0851 360 41
349.1062 704 82
350.0921 420 48
351.1011 428 49
352.1071 1368 159
353.1119 568 66
//