MassBank Record: MSBNK-MSSJ-MSJ01932
ACCESSION: MSBNK-MSSJ-MSJ01932
RECORD_TITLE: Olmesartan medoxomil; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 50 V; [M+H]+
DATE: 2023.03.28
AUTHORS: Koji Yamaguchi, Department of Legal Medicine, Nippon Medical School, 1715 Kamagari, Inzai-shi, Chiba 270-1694, Japan.
LICENSE: CC BY
COPYRIGHT: Koji Yamaguchi, Department of Legal Medicine, Nippon Medical School, 1715 Kamagari, Inzai-shi, Chiba 270-1694, Japan.
COMMENT: Original data are in the 20230328-5.xlsx file.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 23HP8017 to the Mass Spectrometry Society of Japan.
CH$NAME: Olmesartan medoxomil
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C29H30N6O6
CH$EXACT_MASS: 558.22266
CH$SMILES: CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)OCC5=C(OC(=O)O5)C)C(C)(C)O
CH$IUPAC: InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)
CH$LINK: CAS
144689-63-4
CH$LINK: CHEMSPIDER
115748
CH$LINK: INCHIKEY
UQGKUQLKSCSZGY-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:130881
AC$INSTRUMENT: LCMS-8040 coupled to Nexera XR (Shimadzu, Kyoto, Japan).
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME InertSustain C18 ID 2.1 microm, 2.1 x 100 mm (GL Science, Tokyo, Japan).
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, linear gradient from 90/10 to 2/98 at 0-9 min, 2/98 at 9-12 min, linear gradient from 2/98 to 90/10 at 12-12.1 min, 90/10 at 12.1-15 min.
AC$CHROMATOGRAPHY: FLOW_RATE 200 microl/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.511 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: PRECURSOR_M/Z 559.229937
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-0970000000-5d91d3c45ecce41be251
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
79.6 2345 23
80.3 3902 39
105.3 1020 10
115.4 2044 20
129.1 1196 12
140.3 1776 18
149.2 1532 15
151.2 1609 16
153.2 11970 119
163.1 1020 10
165.3 4472 45
166.1 1020 10
167.3 4305 43
177.3 24581 245
178.2 25506 254
179.2 9105 91
180.2 26745 266
188.2 1020 10
190.2 18003 179
191.2 11993 119
192.1 22950 228
195.4 3522 35
205.2 10955 109
206.2 16188 161
207.2 100341 999
208.2 1863 19
217.0 1020 10
233.3 3445 34
234.7 1922 19
274.4 2044 20
//