MassBank Record: MSBNK-BAFG-CSL2311093291
ACCESSION: MSBNK-BAFG-CSL2311093291
RECORD_TITLE: Candesartan; LC-ESI-QTOF; MS2; 70 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Candesartan
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C24H20N6O3
CH$EXACT_MASS: 440.1597
CH$SMILES: CCOc1nc2cccc(C(O)=O)c2n1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5
CH$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: INCHIKEY
HTQMVQVXFRQIKW-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.001 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 441.167
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0006-0920000000-5b36bade68f09615d781
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
77.0408 6.3 44
80.0519 1.8 12
90.0352 2.1 14
91.0539 2.4 17
105.0443 7.3 51
115.0545 3 21
116.0491 1.5 10
117.0455 2.6 18
127.053 3.3 23
128.0607 2.2 15
129.0446 2.1 14
133.0388 6.4 45
139.0556 2.6 18
140.0488 11.2 79
141.071 2.1 14
145.0402 2.5 17
150.0469 1.5 10
151.054 19.4 138
152.0614 72.5 515
153.069 43.8 311
154.0649 3 21
161.0345 30.1 214
163.0531 16.7 118
164.0611 19.4 138
165.0696 115.5 821
166.0708 12.8 91
167.0781 12.6 89
168.0677 3 21
173.0355 4.6 32
176.0618 7.1 50
177.0598 36.1 256
178.0761 91 647
179.072 29.6 210
180.0803 68.7 488
181.0758 2.9 20
189.0632 9.4 66
190.0651 140.4 999
191.0729 53.2 378
192.0755 84.9 604
193.0881 24.1 171
194.0962 12.3 87
203.0727 3 21
205.0759 77.6 552
206.0837 41.5 295
207.0909 24.3 172
208.108 2 14
216.078 4.3 30
217.0882 5.2 37
218.0908 5.7 40
219.0907 14.4 102
220.0996 2.4 17
232.0996 2.3 16
233.1065 7.7 54
234.1149 3.9 27
239.0857 1.8 12
254.0966 4.2 29
265.0892 1.5 10
266.0893 3 21
267.0973 4.9 34
278.082 1.4 9
279.0891 5 35
280.0997 3.1 22
281.1066 6.5 46
282.0905 3.5 24
291.0921 1.7 12
292.0958 2.4 17
293.0943 7 49
294.078 8 56
294.1021 2.9 20
295.088 2.2 15
296.1174 1.8 12
297.1008 4.2 29
306.1048 3 21
307.0923 5.6 39
308.0962 11.4 81
309.1012 10.2 72
310.1093 2.4 17
320.0987 2.4 17
321.0966 5.1 36
322.097 4.6 32
323.1035 1.7 12
324.1106 1.5 10
333.0864 1.6 11
334.0934 1.6 11
335.1038 1.8 12
336.0893 2 14
337.1011 4.4 31
348.0969 3.4 24
349.0799 4.1 29
//