ACCESSION: MSBNK-Athens_Univ-AU213717
RECORD_TITLE: Candesartan; LC-ESI-QTOF; MS2; HILIC; CE: 40 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 40 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$CHROMATOGRAPHY: RETENTION_TIME 2.618 min
AC$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 441.1705
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$SPLASH: splash10-0a4l-0982000000-ca017b216713f52614c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
140.0498 C10H6N+ 2 140.0495 2.36
147.0552 C8H7N2O+ 2 147.0553 -0.81
151.0546 C12H7+ 2 151.0542 2.34
152.0624 C12H8+ 2 152.0621 1.98
153.0702 C12H9+ 2 153.0699 2.07
154.0734 C11[13]CH9+ 1 154.0738 -2.32
161.0347 C8H5N2O2+ 3 161.0346 1.18
162.0376 C7[13]CH5N2O2+ 1 162.0385 -5.31
163.0545 C13H7+ 2 163.0542 1.96
164.0612 C13H8+ 3 164.0621 -4.96
165.0705 C13H9+ 2 165.0699 3.67
166.0744 C12[13]CH9+ 1 166.0738 3.75
167.0857 C13H11+ 2 167.0855 0.98
168.0888 C12[13]CH11+ 1 168.0894 -3.73
173.0349 C9H5N2O2+ 3 173.0346 2.23
177.0578 C13H7N+ 2 177.0573 2.71
177.0693 C14H9+ 3 177.0699 -3.36
178.0783 C14H10+ 2 178.0777 3.27
179.0456 C8H7N2O3+ 4 179.0451 2.61
179.0825 C13[13]CH10+ 1 179.0816 5.02
180.0815 C13H10N+ 2 180.0808 4.26
181.0845 C12[13]CH10N+ 1 181.0847 -0.85
189.0663 C10H9N2O2+ 3 189.0659 2.53
190.066 C14H8N+ 2 190.0651 4.68
191.0463 C9H7N2O3+ 4 191.0451 6.2
191.0722 C14H9N+ 4 191.073 -3.89
192.081 C14H10N+ 3 192.0808 0.93
193.0887 C14H11N+ 3 193.0886 0.44
194.097 C14H12N+ 3 194.0964 2.99
195.0992 C13[13]CH12N+ 1 195.1003 -5.72
196.0764 C13H10NO+ 3 196.0757 3.75
203.0741 C15H9N+ 2 203.073 5.45
205.0768 C14H9N2+ 3 205.076 3.71
206.0846 C14H10N2+ 3 206.0838 3.66
207.0768 C10H11N2O3+ 4 207.0764 1.78
207.0925 C14H11N2+ 3 207.0917 3.93
208.0956 C9H12N4O2+ 3 208.0955 0.57
208.1121 C15H14N+ 3 208.1121 -0.03
209.1002 C8[13]CH12N4O2+ 1 209.0994 4.04
209.1152 C14[13]CH14N+ 1 209.116 -3.9
210.0923 C14H12NO+ 3 210.0913 4.72
211.096 C13[13]CH12NO+ 1 211.0952 3.54
217.0896 C16H11N+ 3 217.0886 4.61
218.0971 C16H12N+ 3 218.0964 3.12
219.093 C15H11N2+ 3 219.0917 6.12
220.0997 C15H12N2+ 3 220.0995 0.93
221.1039 C14[13]CH12N2+ 1 221.1034 2.05
233.0725 C15H9N2O+ 4 233.0709 6.75
233.1079 C16H13N2+ 3 233.1073 2.58
234.1158 C16H14N2+ 3 234.1151 2.63
235.0983 C14H11N4+ 4 235.0978 2.24
235.1239 C16H15N2+ 3 235.123 3.78
236.1023 C13[13]CH11N4+ 1 236.1017 2.35
236.1274 C15[13]CH15N2+ 1 236.1269 2.1
251.1301 C17H17NO+ 4 251.1305 -1.52
263.1308 C18H17NO+ 4 263.1305 1.32
264.134 C17[13]CH17NO+ 1 264.1344 -1.31
308.0952 C21H12N2O+ 4 308.0944 2.43
308.1201 C23H16O+ 5 308.1196 1.73
309.1039 C21H13N2O+ 5 309.1022 5.21
310.1105 C21H14N2O+ 4 310.1101 1.44
311.1137 C20[13]CH14N2O+ 1 311.114 -0.82
322.0993 C23H14O2+ 5 322.0988 1.51
323.1065 C23H15O2+ 5 323.1067 -0.42
324.1135 C21H14N3O+ 4 324.1131 1.05
325.1175 C20[13]CH14N3O+ 1 325.117 1.53
334.0992 C24H14O2+ 5 334.0988 1.17
337.0999 C22H13N2O2+ 3 337.0972 8.05
338.1058 C22H14N2O2+ 3 338.105 2.5
339.11 C21[13]CH14N2O2+ 1 339.1089 3.27
348.1018 C24H14NO2+ 4 348.1019 -0.3
349.0862 C24H13O3+ 3 349.0859 0.87
349.11 C24H15NO2+ 4 349.1097 0.86
350.0935 C24H14O3+ 3 350.0937 -0.81
351.0995 C23[13]CH14O3+ 1 351.0976 5.39
352.1101 C24H16O3+ 3 352.1094 2.12
353.1132 C20H13N6O+ 4 353.1145 -3.75
354.1177 C19[13]CH13N6O+ 1 354.1184 -2.18
366.1135 C24H16NO3+ 3 366.1125 2.9
367.1203 C24H17NO3+ 2 367.1203 0.12
368.1073 C22H14N3O3+ 4 368.103 11.82
380.1433 C24H18N3O2+ 3 380.1394 10.5
395.1518 C24H19N4O2+ 2 395.1503 3.85
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
140.0498 3704 16
147.0552 1340 5
151.0546 1148 5
152.0624 8404 37
153.0702 18776 83
154.0734 1888 8
161.0347 14460 64
162.0376 1312 5
163.0545 3916 17
164.0612 1848 8
165.0705 37408 167
166.0744 7096 31
167.0857 8904 39
168.0888 1292 5
173.0349 6368 28
177.0578 4620 20
177.0693 2348 10
178.0783 47188 210
179.0456 7696 34
179.0825 10012 44
180.0815 87756 392
181.0845 11972 53
189.0663 11848 52
190.066 70808 316
191.0463 2268 10
191.0722 27476 122
192.081 61036 272
193.0887 34968 156
194.097 55500 248
195.0992 7708 34
196.0764 2860 12
203.0741 1452 6
205.0768 17016 76
206.0846 54992 245
207.0768 17292 77
207.0925 223448 999
208.0956 28516 127
208.1121 12108 54
209.1002 2152 9
209.1152 1740 7
210.0923 60608 270
211.096 9212 41
217.0896 2916 13
218.0971 10748 48
219.093 11016 49
220.0997 11316 50
221.1039 2516 11
233.0725 1368 6
233.1079 4528 20
234.1158 15900 71
235.0983 11140 49
235.1239 39780 177
236.1023 2328 10
236.1274 6680 29
251.1301 1360 6
263.1308 7012 31
264.134 1356 6
308.0952 1176 5
308.1201 5112 22
309.1039 11488 51
310.1105 5784 25
311.1137 1232 5
322.0993 2920 13
323.1065 1272 5
324.1135 3608 16
325.1175 1132 5
334.0992 1612 7
337.0999 5900 26
338.1058 9912 44
339.11 2408 10
348.1018 1692 7
349.0862 3212 14
349.11 10920 48
350.0935 14372 64
351.0995 5408 24
352.1101 52888 236
353.1132 11980 53
354.1177 1612 7
366.1135 1336 5
367.1203 3220 14
368.1073 1532 6
380.1433 1452 6
395.1518 2312 10
//
