ACCESSION: MSBNK-MSSJ-MSJ01935
RECORD_TITLE: Olmesartan medoxomil; LC-ESI-QQ; MS2; ESI; NEGATIVE; CID; CE 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$SPLASH: splash10-0ldi-0903730000-5cb2f4b429f662b717e3
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  82.1 6107 21
  109.2 8050 28
  149.2 60529 209
  151.2 3730 13
  167.2 289454 999
  183.0 4818 17
  193.2 3792 13
  219.1 5622 19
  273.3 3816 13
  285.2 3467 12
  287.3 3150 11
  313.3 4765 16
  315.3 5560 19
  343.3 30077 104
  371.3 46705 161
  373.3 17501 60
  383.3 11948 41
  388.2 11491 40
  400.5 32240 111
  401.3 127556 440
  414.5 9683 33
  415.3 20861 72
  423.3 3771 13
  427.4 5976 21
  441.4 50342 174
  444.5 10228 35
  445.4 67934 234
  556.5 50929 176
  557.4 100598 347
//