ACCESSION: MSBNK-BAFG-CSL2311107675
RECORD_TITLE: Olmesartan; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0udi-0900000000-dbf59ed1f1d99ef1e23a
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  53.0442 1.6 11
  74.0178 1.5 10
  75.025 3.6 25
  77.0409 18.8 135
  78.0471 1.9 13
  80.0517 3 21
  87.0245 2.9 20
  88.0291 2.2 15
  89.0398 6.4 46
  99.0226 2.4 17
  101.0383 4.6 33
  102.0338 1.6 11
  102.0454 4.6 33
  113.0384 12.1 87
  114.0326 3 21
  114.0462 4.1 29
  115.0538 10.8 77
  125.0378 7.7 55
  126.0461 14.6 105
  127.054 19.8 142
  128.0604 11.3 81
  137.038 9 64
  138.0452 9.6 69
  139.0538 18.4 132
  140.0483 25.6 184
  141.0568 1.7 12
  149.037 3.9 28
  150.0458 34.5 248
  151.0543 122.6 883
  152.0618 138.6 999
  153.0613 9.8 70
  154.067 1.4 10
  161.0383 2.9 20
  162.0449 11.9 85
  163.054 78.1 562
  164.0508 57.6 415
  165.0691 22.8 164
  166.0637 4 28
  175.0528 3.3 23
  176.0613 55.5 400
  177.0609 37.1 267
  178.0661 34.5 248
  179.0684 6.8 49
  180.0802 2.9 20
  188.0487 20.3 146
  189.0553 14.9 107
  190.0646 88.6 638
  191.0603 5.7 41
  192.0676 2.5 18
  203.0596 2.4 17
  204.0671 2 14
  205.0752 25 180
//