MassBank Record: MSBNK-BAFG-CSL2311107678
ACCESSION: MSBNK-BAFG-CSL2311107678
RECORD_TITLE: Olmesartan; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 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: splash10-052f-0920000000-bb3b62f608c98bcb64fe
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
77.0412 9.5 41
80.0526 5.8 25
115.0547 4.1 17
127.0542 5.2 22
139.0549 2.5 10
140.0499 16.3 71
141.068 2.9 12
151.0548 21.7 94
152.0631 53.6 234
153.0707 81.5 356
154.0653 3.7 16
163.0549 25.4 111
164.0614 15.7 68
165.0696 22.9 100
166.0659 7.7 33
167.0727 10.3 45
168.0687 3.7 16
176.0619 5.6 24
177.0671 2.9 12
177.1022 42.1 184
178.0778 164.9 720
179.0745 45.7 199
180.0815 133.9 585
181.078 3.2 13
189.0575 6.3 27
190.066 228.5 999
191.0735 114.7 501
192.0691 78.8 344
205.0769 104.5 456
206.0846 99 432
207.0925 92.4 403
//