ACCESSION: MSBNK-Athens_Univ-AU213718
RECORD_TITLE: Candesartan; LC-ESI-QTOF; MS2; HILIC; CE: 50 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 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: 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 ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.619 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 441.1706
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 1.99.10
PK$SPLASH: splash10-0a5c-0941000000-0ff440f4c9569f5cf769
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0552 C9H7+ 1 115.0542 8.31
128.0627 C10H8+ 1 128.0621 4.86
129.0457 C8H5N2+ 1 129.0447 7.41
129.0711 C10H9+ 1 129.0699 9.36
133.0405 C7H5N2O+ 2 133.0396 6.24
139.0557 C11H7+ 2 139.0542 10.6
140.0505 C10H6N+ 1 140.0495 7.35
141.0543 C9[13]CH6N+ 1 141.0534 6.5
141.0708 C11H9+ 2 141.0699 6.32
145.0406 C8H5N2O+ 2 145.0396 6.35
147.0572 C8H7N2O+ 2 147.0553 13.21
150.0472 C12H6+ 2 150.0464 5.24
151.0537 C12H7+ 3 151.0542 -3.24
152.0629 C12H8+ 2 152.0621 5.3
153.0705 C12H9+ 2 153.0699 4.23
154.0733 C11[13]CH9+ 1 154.0738 -2.82
155.0613 C10H7N2+ 2 155.0604 5.72
161.0353 C8H5N2O2+ 3 161.0346 4.86
162.0378 C7[13]CH5N2O2+ 1 162.0385 -4.15
163.0551 C13H7+ 2 163.0542 5.51
164.0614 C13H8+ 3 164.0621 -4.01
165.0708 C13H9+ 2 165.0699 5.85
166.0749 C12[13]CH9+ 1 166.0738 6.77
167.0744 C12H9N+ 2 167.073 8.81
167.0859 C13H11+ 2 167.0855 2.49
168.069 C11H8N2+ 2 168.0682 4.97
168.0896 C12[13]CH11+ 1 168.0894 0.78
169.0664 C12H9O+ 2 169.0648 9.74
171.0568 C10H7N2O+ 2 171.0553 8.74
173.0352 C9H5N2O2+ 3 173.0346 3.45
174.0388 C8[13]CH5N2O2+ 1 174.0385 2.14
176.0629 C14H8+ 2 176.0621 4.69
177.0586 C13H7N+ 2 177.0573 7.3
178.0788 C14H10+ 2 178.0777 6.41
179.0456 C8H7N2O3+ 4 179.0451 2.87
179.0791 C13[13]CH10+ 1 179.0816 -14.23
180.082 C13H10N+ 2 180.0808 6.66
181.085 C8H11N3O2+ 4 181.0846 2.44
182.0874 C7[13]CH11N3O2+ 1 182.0885 -5.85
189.0665 C10H9N2O2+ 3 189.0659 3.63
190.0665 C14H8N+ 2 190.0651 7.18
191.0733 C14H9N+ 3 191.073 1.59
192.0807 C14H10N+ 3 192.0808 -0.19
193.0891 C14H11N+ 3 193.0886 2.77
194.0973 C14H12N+ 2 194.0964 4.3
195.1009 C13[13]CH12N+ 1 195.1003 2.77
196.0771 C13H10NO+ 2 196.0757 6.99
197.0806 C12[13]CH10NO+ 1 197.0796 5.18
203.0746 C15H9N+ 2 203.073 8.07
205.0773 C14H9N2+ 2 205.076 6.02
206.0852 C14H10N2+ 2 206.0838 6.59
207.0931 C14H11N2+ 2 207.0917 6.81
208.0784 C14H10NO+ 3 208.0757 13.07
208.0965 C11H14NO3+ 3 208.0968 -1.63
208.1106 C12H16O3+ 4 208.1094 5.57
209.0822 C12H9N4+ 4 209.0822 0.32
209.1039 C10[13]CH14NO3+ 1 209.1007 15.09
210.0926 C14H12NO+ 2 210.0913 6.13
211.0953 C13[13]CH12NO+ 1 211.0952 0.21
216.0824 C16H10N+ 2 216.0808 7.52
217.0904 C16H11N+ 3 217.0886 8.22
218.0975 C16H12N+ 3 218.0964 4.71
219.0936 C15H11N2+ 3 219.0917 8.71
220.1002 C15H12N2+ 3 220.0995 3.28
221.1047 C14[13]CH12N2+ 1 221.1034 6.01
232.1019 C16H12N2+ 3 232.0995 10.23
233.0727 C15H9N2O+ 4 233.0709 7.59
233.1088 C16H13N2+ 4 233.1073 6.25
234.078 C13H8N5+ 3 234.0774 2.33
234.1167 C16H14N2+ 4 234.1151 6.65
235.1025 C16H13NO+ 4 235.0992 14.36
235.1237 C16H15N2+ 3 235.123 2.98
236.1284 C15[13]CH15N2+ 1 236.1269 6.63
254.0953 C19H12N+ 4 254.0964 -4.37
267.1044 C20H13N+ 4 267.1043 0.69
279.0922 C20H11N2+ 4 279.0917 1.9
281.1077 C20H13N2+ 4 281.1073 1.3
282.0947 C20H12NO+ 4 282.0913 11.94
282.1147 C20H14N2+ 3 282.1151 -1.56
283.1213 C17H17NO3+ 3 283.1203 3.41
293.0995 C22H13O+ 4 293.0961 11.6
294.0796 C20H10N2O+ 4 294.0788 2.93
294.1051 C22H14O+ 6 294.1039 4.15
295.0886 C20H11N2O+ 5 295.0866 6.66
295.1031 C15H13N5O2+ 5 295.1064 -11.05
296.1153 C17H16N2O3+ 4 296.1155 -0.95
297.1045 C20H13N2O+ 5 297.1022 7.69
306.1063 C23H14O+ 5 306.1039 7.83
307.0876 C21H11N2O+ 5 307.0866 3.4
307.1103 C21H13N3+ 4 307.1104 -0.38
308.0966 C21H12N2O+ 5 308.0944 7.19
308.1206 C23H16O+ 6 308.1196 3.47
309.1048 C21H13N2O+ 5 309.1022 8.41
310.1115 C21H14N2O+ 5 310.1101 4.47
311.1158 C20[13]CH14N2O+ 1 311.114 5.84
320.1073 C23H14NO+ 5 320.107 1.02
321.0941 C23H13O2+ 5 321.091 9.5
322.0994 C23H14O2+ 5 322.0988 1.9
323.1055 C21H13N3O+ 4 323.1053 0.51
324.1157 C23H16O2+ 5 324.1145 3.71
325.1181 C22[13]CH16O2+ 1 325.1184 -1.01
333.0946 C24H13O2+ 6 333.091 10.74
334.0984 C24H14O2+ 5 334.0988 -1.32
335.0849 C22H11N2O2+ 4 335.0815 10.05
335.1082 C24H15O2+ 5 335.1067 4.49
336.092 C22H12N2O2+ 3 336.0893 7.92
337.1013 C16H13N6O3+ 4 337.1044 -9.2
348.104 C24H14NO2+ 5 348.1019 6.15
349.0902 C24H13O3+ 5 349.0859 12.33
349.1105 C24H15NO2+ 4 349.1097 2.14
350.0942 C24H14O3+ 3 350.0937 1.39
351.101 C24H15O3+ 3 351.1016 -1.55
352.1106 C24H16O3+ 4 352.1094 3.43
353.1129 C23[13]CH16O3+ 1 353.1133 -1.1
365.1062 C24H15NO3+ 3 365.1046 4.23
366.1101 C22H14N4O2+ 2 366.1111 -2.69
PK$NUM_PEAK: 116
PK$PEAK: m/z int. rel.int.
115.0552 1252 9
128.0627 652 5
129.0457 2104 16
129.0711 1000 7
133.0405 684 5
139.0557 760 5
140.0505 8912 69
141.0543 992 7
141.0708 1832 14
145.0406 1348 10
147.0572 816 6
150.0472 1100 8
151.0537 2892 22
152.0629 24476 191
153.0705 38688 302
154.0733 5424 42
155.0613 796 6
161.0353 22296 174
162.0378 2172 16
163.0551 10188 79
164.0614 4368 34
165.0708 72380 566
166.0749 11004 86
167.0744 6392 50
167.0859 10076 78
168.069 2012 15
168.0896 1360 10
169.0664 2248 17
171.0568 1084 8
173.0352 9016 70
174.0388 1084 8
176.0629 2204 17
177.0586 11000 86
178.0788 75712 592
179.0456 9720 76
179.0791 15572 121
180.082 127680 999
181.085 19028 148
182.0874 1352 10
189.0665 8100 63
190.0665 105800 827
191.0733 53832 421
192.0807 63384 495
193.0891 36556 286
194.0973 36132 282
195.1009 5620 43
196.0771 4128 32
197.0806 888 6
203.0746 1708 13
205.0773 41288 323
206.0852 73216 572
207.0931 125452 981
208.0784 4524 35
208.0965 17008 133
208.1106 5648 44
209.0822 1464 11
209.1039 1236 9
210.0926 26344 206
211.0953 3276 25
216.0824 916 7
217.0904 5764 45
218.0975 5116 40
219.0936 13036 101
220.1002 8556 66
221.1047 1904 14
232.1019 1100 8
233.0727 1080 8
233.1088 5784 45
234.078 644 5
234.1167 12408 97
235.1025 712 5
235.1237 10952 85
236.1284 2096 16
254.0953 720 5
267.1044 840 6
279.0922 716 5
281.1077 1800 14
282.0947 2344 18
282.1147 1648 12
283.1213 656 5
293.0995 1132 8
294.0796 836 6
294.1051 1472 11
295.0886 1172 9
295.1031 756 5
296.1153 1224 9
297.1045 1500 11
306.1063 1264 9
307.0876 1120 8
307.1103 1184 9
308.0966 3148 24
308.1206 7252 56
309.1048 11296 88
310.1115 5160 40
311.1158 1104 8
320.1073 660 5
321.0941 1556 12
322.0994 4056 31
323.1055 2224 17
324.1157 6740 52
325.1181 1508 11
333.0946 780 6
334.0984 2572 20
335.0849 1088 8
335.1082 1684 13
336.092 1016 7
337.1013 4420 34
348.104 2820 22
349.0902 4596 35
349.1105 6908 54
350.0942 6912 54
351.101 4980 38
352.1106 16024 125
353.1129 4344 33
365.1062 1468 11
366.1101 668 5
//
