MassBank Record: MSBNK-BAFG-CSL2311093286
ACCESSION: MSBNK-BAFG-CSL2311093286
RECORD_TITLE: Candesartan; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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: splash10-0w29-0900000000-53bda0ea11171014ae24
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
51.0287 7 82
65.0429 2.3 27
74.0172 2.6 30
75.0251 4.2 49
75.0369 1.2 14
76.0326 2.1 24
77.0409 13.8 162
78.0357 6.4 75
80.052 1.3 15
86.0162 1.1 12
87.0244 3.9 45
88.0327 1 11
89.0397 9 106
90.0345 1.6 18
90.0476 1.2 14
91.056 0.9 10
98.0159 1.9 22
99.0224 3 35
100.0312 1.2 14
101.0392 3.9 45
102.0342 1.4 16
102.0462 5.6 66
105.0444 8.3 97
111.0234 1.3 15
113.0382 10.4 122
114.0325 2.7 31
114.0448 1.8 21
115.0536 14.7 173
116.0511 1.3 15
123.0244 0.9 10
124.029 0.9 10
125.038 7.7 90
126.0465 15.2 179
127.0539 11.5 135
128.0482 1.7 20
128.0613 4.6 54
137.0378 8.2 96
138.0329 1.7 20
138.046 3.8 44
139.0538 21 247
140.0491 17.3 204
149.0379 4.8 56
150.0458 46.1 543
151.0541 84.7 999
152.0617 65.6 773
153.0572 7.1 83
161.0371 2.7 31
162.0459 10.7 126
163.0538 57.3 675
164.0548 43.9 517
165.0453 1.1 12
165.069 22.4 264
166.0633 2.5 29
174.0438 1.3 15
175.0477 4.8 56
176.0607 35.3 416
177.0571 24.8 292
178.0647 14 165
179.0666 2.4 28
180.0762 0.9 10
187.0513 1.2 14
188.0486 15 176
189.0578 10.6 125
190.065 28.8 339
191.0683 4.1 48
192.0718 1.5 17
201.0556 0.9 10
203.0625 2 23
205.0753 6.9 81
214.0649 1.1 12
216.0736 1 11
218.0835 1 11
224.0607 0.9 10
225.0648 1.3 15
226.0717 1.7 20
237.0623 0.9 10
238.066 1.9 22
239.0637 1.4 16
249.0544 1.3 15
251.072 2.6 30
263.0565 1 11
264.0758 1.3 15
265.0747 1.6 18
//