ACCESSION: MSBNK-BAFG-CSL2311107676
RECORD_TITLE: Olmesartan; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0w4i-0900000000-03489f557eaf3acfafa3
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  51.0286 3.2 21
  65.0429 1.5 10
  75.0253 2.3 15
  77.0416 16.8 114
  80.0511 4.3 29
  87.0246 1.5 10
  89.0404 5.5 37
  101.0393 3.2 21
  102.0338 1.5 10
  102.0453 2.7 18
  113.0386 9.5 64
  114.0458 2.1 14
  115.0543 12.3 83
  125.0388 5.2 35
  126.046 9.4 63
  127.0541 21.7 147
  128.061 11.4 77
  137.0385 5.9 40
  138.0461 9.7 65
  139.0544 15.5 105
  140.0498 26.3 178
  141.0576 2.1 14
  149.0399 1.8 12
  150.0465 26.7 181
  151.0547 102 693
  152.0623 147 999
  153.0672 13.1 89
  154.0648 2.3 15
  161.0383 1.6 10
  162.0467 9.7 65
  163.0549 72.2 490
  164.0529 56 380
  165.0697 30.4 206
  166.0656 4.7 31
  167.072 1.9 12
  175.0524 2 13
  176.0621 52.5 356
  177.0643 39.5 268
  178.0683 57.8 392
  179.0725 12.4 84
  180.0808 5.3 36
  188.0497 16.6 112
  189.0575 18.5 125
  190.0657 117.9 801
  191.0614 11.1 75
  192.0686 6.1 41
  203.0599 1.9 12
  204.0657 1.6 10
  205.0765 39.6 269
//