ACCESSION: MSBNK-BAFG-CSL2311107680
RECORD_TITLE: Olmesartan; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0f6x-0910000000-722b39b44ff775b947af
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  77.0411 13.8 72
  80.0521 6.4 33
  102.0345 2.5 13
  113.0372 2.8 14
  115.0541 5.8 30
  127.0538 13.2 69
  128.0616 3.8 20
  138.046 4.8 25
  139.0555 4.5 23
  140.05 21.9 115
  141.0633 3.8 20
  150.0463 4.8 25
  151.0548 49.4 260
  152.0624 126.4 666
  153.0699 44.2 233
  154.0651 4.6 24
  162.0465 2.4 12
  163.0548 44.2 233
  164.0575 40.3 212
  165.0672 37.3 196
  166.0654 6.4 33
  167.0723 5.6 29
  168.0677 3.8 20
  176.0626 18.4 97
  177.069 33.3 175
  177.101 9.9 52
  178.0765 112.7 594
  179.0728 28.7 151
  180.0811 40.8 215
  181.0751 2.4 12
  188.0497 3.2 16
  189.0575 13.2 69
  190.0658 189.4 999
  191.0726 44 232
  192.0687 40.5 213
  205.0769 101.7 536
  206.0841 22.1 116
  207.0909 6.8 35
//