ACCESSION: MSBNK-MSSJ-MSJ01937
RECORD_TITLE: Olmesartan medoxomil; LC-ESI-QQ; MS2; ESI; NEGATIVE; CID; CE 40 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 557.215383
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00kb-0900000000-50152898624055d59ba3
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  109.2 130724 225
  120.2 9997 17
  149.2 579190 999
  151.2 31211 54
  165.0 8391 14
  167.1 349179 602
  177.2 11050 19
  178.1 13769 24
  179.1 8578 15
  192.2 5869 10
  193.1 7735 13
  206.1 6295 11
  211.1 6166 11
  242.1 6226 11
  285.1 9490 16
  315.3 9599 17
  343.3 16543 29
//