ACCESSION: MSBNK-Athens_Univ-AU213709
RECORD_TITLE: Candesartan; LC-ESI-QTOF; MS2; HILIC; CE: 30 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 30 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$CHROMATOGRAPHY: RETENTION_TIME 2.632 min
AC$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 441.1697
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$SPLASH: splash10-0bti-0392000000-65b41ac5e18a818adf67
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
140.0492 C10H6N+ 2 140.0495 -2.2
147.0555 C8H7N2O+ 2 147.0553 1.74
152.0631 C12H8+ 2 152.0621 6.68
153.07 C12H9+ 2 153.0699 0.63
161.0345 C8H5N2O2+ 2 161.0346 -0.42
165.0699 C13H9+ 3 165.0699 0.23
166.0723 C12[13]CH9+ 1 166.0738 -9.12
167.0852 C13H11+ 3 167.0855 -2
173.0347 C9H5N2O2+ 3 173.0346 0.88
178.0778 C14H10+ 3 178.0777 0.38
179.0454 C8H7N2O3+ 4 179.0451 1.46
179.0836 C14H11+ 3 179.0855 -10.52
180.0813 C13H10N+ 2 180.0808 2.75
181.0838 C12[13]CH10N+ 1 181.0847 -4.7
189.0661 C10H9N2O2+ 3 189.0659 1.42
190.0657 C14H8N+ 3 190.0651 3.05
191.0454 C9H7N2O3+ 4 191.0451 1.54
191.0721 C14H9N+ 4 191.073 -4.49
192.0808 C14H10N+ 3 192.0808 0.04
193.0884 C14H11N+ 3 193.0886 -0.84
194.0966 C14H12N+ 3 194.0964 1.09
195.0998 C13[13]CH12N+ 1 195.1003 -2.71
205.0762 C14H9N2+ 3 205.076 0.86
206.0845 C14H10N2+ 3 206.0838 2.98
206.1088 C16H14+ 3 206.109 -0.88
207.0756 C8H9N5O2+ 4 207.0751 2.56
207.0923 C14H11N2+ 3 207.0917 3.13
208.0954 C13[13]CH11N2+ 1 208.0956 -0.65
208.112 C15H14N+ 3 208.1121 -0.22
209.1138 C14[13]CH14N+ 1 209.116 -10.6
210.0919 C14H12NO+ 3 210.0913 2.46
211.0954 C13[13]CH12NO+ 1 211.0952 0.66
217.0891 C16H11N+ 3 217.0886 2.24
218.0965 C16H12N+ 4 218.0964 0.19
219.0942 C15H11N2+ 3 219.0917 11.56
220.0998 C15H12N2+ 3 220.0995 1.15
221.1039 C14[13]CH12N2+ 1 221.1034 2.24
233.0714 C15H9N2O+ 3 233.0709 2.01
233.1078 C16H13N2+ 3 233.1073 1.91
234.1151 C16H14N2+ 3 234.1151 -0.28
235.0986 C16H13NO+ 4 235.0992 -2.51
235.1238 C16H15N2+ 3 235.123 3.56
236.1014 C15[13]CH13NO+ 1 236.1031 -7.19
236.1272 C15[13]CH15N2+ 1 236.1269 1.38
251.13 C17H17NO+ 4 251.1305 -1.68
261.1046 C17H13N2O+ 5 261.1022 9.1
262.111 C17H14N2O+ 4 262.1101 3.75
263.1303 C18H17NO+ 4 263.1305 -0.73
264.1326 C11H16N6O2+ 4 264.1329 -1.1
265.1361 C10[13]CH16N6O2+ 1 265.1368 -2.6
309.1033 C21H13N2O+ 5 309.1022 3.32
310.1096 C21H14N2O+ 4 310.1101 -1.38
337.0983 C22H13N2O2+ 3 337.0972 3.37
338.1061 C22H14N2O2+ 3 338.105 3.23
339.1107 C20H13N5O+ 2 339.1115 -2.21
340.1125 C19[13]CH13N5O+ 1 340.1154 -8.44
349.1096 C24H15NO2+ 4 349.1097 -0.32
350.0946 C24H14O3+ 3 350.0937 2.38
351.0986 C23[13]CH14O3+ 1 351.0976 2.76
352.11 C24H16O3+ 3 352.1094 1.7
353.113 C20H13N6O+ 4 353.1145 -4.26
354.1152 C19[13]CH13N6O+ 1 354.1184 -9.28
366.1137 C24H16NO3+ 3 366.1125 3.3
367.1201 C24H17NO3+ 2 367.1203 -0.47
368.1058 C22H14N3O3+ 3 368.103 7.7
370.1216 C22H16N3O3+ 3 370.1186 8.15
377.1418 C24H17N4O+ 4 377.1397 5.69
380.1413 C24H18N3O2+ 3 380.1394 5.09
381.1447 C23[13]CH18N3O2+ 1 381.1433 3.91
395.1528 C24H19N4O2+ 2 395.1503 6.42
396.1559 C23[13]CH19N4O2+ 1 396.1542 4.49
423.1575 C24H19N6O2+ 1 423.1564 2.69
424.1607 C23[13]CH19N6O2+ 1 424.1603 0.93
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
140.0492 1744 6
147.0555 1896 7
152.0631 2536 9
153.07 5672 20
161.0345 6520 24
165.0699 10908 40
166.0723 1876 6
167.0852 6424 23
173.0347 4860 17
178.0778 20784 76
179.0454 4688 17
179.0836 5712 21
180.0813 37992 140
181.0838 6840 25
189.0661 11188 41
190.0657 30752 113
191.0454 5556 20
191.0721 9280 34
192.0808 50120 185
193.0884 25408 93
194.0966 61300 226
195.0998 8764 32
205.0762 5660 20
206.0845 22520 83
206.1088 4548 16
207.0756 19676 72
207.0923 270300 999
208.0954 33604 124
208.112 14652 54
209.1138 2732 10
210.0919 87468 323
211.0954 12444 45
217.0891 1984 7
218.0965 13644 50
219.0942 6700 24
220.0998 15500 57
221.1039 3448 12
233.0714 1456 5
233.1078 5136 18
234.1151 16360 60
235.0986 66628 246
235.1238 107520 397
236.1014 9888 36
236.1272 20652 76
251.13 2252 8
261.1046 1616 5
262.111 2272 8
263.1303 86280 318
264.1326 14832 54
265.1361 1368 5
309.1033 6796 25
310.1096 3608 13
337.0983 6568 24
338.1061 36716 135
339.1107 9056 33
340.1125 1700 6
349.1096 16012 59
350.0946 24312 89
351.0986 6024 22
352.11 77688 287
353.113 16884 62
354.1152 1712 6
366.1137 2208 8
367.1201 7732 28
368.1058 3012 11
370.1216 1804 6
377.1418 2148 7
380.1413 14636 54
381.1447 4336 16
395.1528 23248 85
396.1559 7388 27
423.1575 6204 22
424.1607 1796 6
//
