ACCESSION: MSBNK-BAFG-CSL2311107685
RECORD_TITLE: Olmesartan; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0ufu-0900000000-cb98350505fd96a19c16
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  51.0287 2.5 13
  77.0416 16.5 91
  80.0519 4.9 27
  89.0396 3.5 19
  101.0376 2.4 13
  102.0457 1.8 9
  113.0373 6.7 37
  114.0454 3.2 17
  115.0538 9.4 52
  125.0391 3.1 17
  126.0466 4.6 25
  127.0543 21.5 119
  128.0605 9.6 53
  137.0389 3.4 18
  138.0461 6.7 37
  139.0534 13.5 74
  140.0494 25.2 139
  141.0572 2.1 11
  150.0466 16.5 91
  151.054 89.9 497
  152.062 180.4 999
  153.0681 21.3 117
  154.0646 3.7 20
  162.0466 5.7 31
  163.0538 63.5 351
  164.054 55.8 309
  165.0686 35.1 194
  166.0636 6 33
  167.0699 2.1 11
  168.0693 2.1 11
  176.0616 43.5 240
  177.0662 43.8 242
  177.1004 1.9 10
  178.0717 78.4 434
  179.0722 15.2 84
  180.0803 11.5 63
  188.0485 13.9 76
  189.0565 16.8 93
  190.0651 159.3 882
  191.0647 16 88
  192.0685 12.1 67
  204.069 2.1 11
  205.0757 68.2 377
  206.0826 3.3 18
//