MassBank Record: MSBNK-BAFG-CSL2311107684
ACCESSION: MSBNK-BAFG-CSL2311107684
RECORD_TITLE: Olmesartan; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 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-0900000000-8492685d97fffaca3805
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
51.0285 4.6 23
74.0191 2.7 13
75.0258 5.7 28
77.0419 18.7 94
87.0249 4.2 21
89.0406 9 45
98.0161 2.2 11
99.0227 3.5 17
101.0387 4.7 23
102.0466 5.7 28
113.0389 13.5 68
114.0345 3.5 17
114.046 3.9 19
115.0541 12.9 65
125.0389 8.3 41
126.0467 16.2 81
127.0544 17.4 87
128.0616 8.2 41
137.0388 10.6 53
138.0466 8.4 42
139.0544 15.1 76
140.0498 23.6 118
149.0378 3.9 19
150.0471 46.3 233
151.0551 106 534
152.0618 198.2 999
153.0576 7.8 39
161.0393 4.4 22
162.0473 12.5 63
163.055 70.7 356
164.0514 49.2 247
165.0697 16.7 84
166.0654 2.8 14
175.0543 3.9 19
176.0626 48 241
177.0595 30 151
178.0654 23.4 117
179.0697 2.8 14
188.05 19.9 100
189.0582 14.8 74
190.0656 53.6 270
191.0613 2.5 12
205.0762 13.4 67
//