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
//