ACCESSION: MSBNK-BAFG-CSL2311107682
RECORD_TITLE: Olmesartan; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0f96-0900000000-d1d805164f3dcef0e6bc
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  77.0415 15.6 51
  80.052 6 19
  113.0385 4.7 15
  115.0541 8.7 28
  126.0454 3.7 12
  127.0541 17.5 57
  128.0612 6.1 20
  138.0465 6.7 22
  139.0539 13.1 43
  140.05 26 85
  150.0458 10.1 33
  151.0549 74.2 244
  152.0627 184.4 607
  153.0696 36.1 119
  154.0661 4.3 14
  162.0482 3.8 12
  163.0549 61.2 201
  164.0564 54.6 180
  165.0682 43.9 144
  166.0655 7.8 25
  167.073 4.2 13
  168.0689 3 9
  176.0624 32.8 108
  177.0687 45.1 148
  177.1011 4.7 15
  178.0748 110.5 364
  179.0728 25.4 83
  180.0812 24.6 81
  188.0496 4.7 15
  189.0577 17.9 59
  190.0665 303 999
  191.0708 30 98
  192.0686 29.4 96
  205.0765 93.3 307
  206.0848 7.2 23
//