MassBank Record: MSBNK-BAFG-CSL2311107687
ACCESSION: MSBNK-BAFG-CSL2311107687
RECORD_TITLE: Olmesartan; LC-ESI-QTOF; MS2; 150 V
DATE: 2023.11.10
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$NAME: Olmesartan
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C24H26N6O3
CH$EXACT_MASS: 446.2066
CH$SMILES: CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O)C(C)(C)O
CH$IUPAC: InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29)
CH$LINK: CAS
144689-24-7
CH$LINK: INCHIKEY
VTRAEEWXHOVJFV-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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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 7.356 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 447.2139
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: splash10-0udi-0900000000-8c07ee7268293042f034
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
53.0437 2.1 20
65.0411 1.9 18
74.0177 3.3 32
75.0257 7.1 69
77.0418 21.3 208
78.0488 2.2 21
80.0515 1.9 18
87.0251 6.2 60
88.0204 1.7 16
88.0325 2.9 28
89.0403 11.6 113
98.016 3 29
99.0228 5 48
101.0388 5.2 50
102.047 7.6 74
113.039 14.3 140
114.0347 4.4 43
114.0465 3.8 37
115.0543 14 137
125.0383 9.9 96
126.0468 22.8 223
127.0541 14.9 145
128.0628 8.2 80
137.039 13.8 135
138.0446 8.2 80
139.0546 19.5 190
140.0495 20.6 201
149.0382 6.1 59
150.0471 61 597
151.0549 102 999
152.0622 84.3 825
153.0591 3.4 33
161.0379 5.7 55
162.0465 15.8 154
163.0549 64.7 633
164.0515 42.7 418
165.07 12.6 123
166.0654 2.2 21
175.0531 5.3 51
176.0625 44.5 435
177.0583 26 254
178.0661 14.4 141
179.0668 2.5 24
188.0493 22.3 218
189.0579 12.1 118
190.0657 31.1 304
191.0597 1.5 14
203.0602 1.2 11
204.0655 1.2 11
205.0759 7 68
//