ACCESSION: MSBNK-BAFG-CSL2311107687
RECORD_TITLE: Olmesartan; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0udi-0900000000-8c07ee7268293042f034
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  53.0437 2.1 20
  65.0411 1.9 18
  74.0177 3.3 32
  75.0257 7.1 69
  77.0418 21.3 208
  78.0488 2.2 21
  80.0515 1.9 18
  87.0251 6.2 60
  88.0204 1.7 16
  88.0325 2.9 28
  89.0403 11.6 113
  98.016 3 29
  99.0228 5 48
  101.0388 5.2 50
  102.047 7.6 74
  113.039 14.3 140
  114.0347 4.4 43
  114.0465 3.8 37
  115.0543 14 137
  125.0383 9.9 96
  126.0468 22.8 223
  127.0541 14.9 145
  128.0628 8.2 80
  137.039 13.8 135
  138.0446 8.2 80
  139.0546 19.5 190
  140.0495 20.6 201
  149.0382 6.1 59
  150.0471 61 597
  151.0549 102 999
  152.0622 84.3 825
  153.0591 3.4 33
  161.0379 5.7 55
  162.0465 15.8 154
  163.0549 64.7 633
  164.0515 42.7 418
  165.07 12.6 123
  166.0654 2.2 21
  175.0531 5.3 51
  176.0625 44.5 435
  177.0583 26 254
  178.0661 14.4 141
  179.0668 2.5 24
  188.0493 22.3 218
  189.0579 12.1 118
  190.0657 31.1 304
  191.0597 1.5 14
  203.0602 1.2 11
  204.0655 1.2 11
  205.0759 7 68
//