ACCESSION: MSBNK-BAFG-CSL2311107684
RECORD_TITLE: Olmesartan; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0udi-0900000000-8492685d97fffaca3805
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  51.0285 4.6 23
  74.0191 2.7 13
  75.0258 5.7 28
  77.0419 18.7 94
  87.0249 4.2 21
  89.0406 9 45
  98.0161 2.2 11
  99.0227 3.5 17
  101.0387 4.7 23
  102.0466 5.7 28
  113.0389 13.5 68
  114.0345 3.5 17
  114.046 3.9 19
  115.0541 12.9 65
  125.0389 8.3 41
  126.0467 16.2 81
  127.0544 17.4 87
  128.0616 8.2 41
  137.0388 10.6 53
  138.0466 8.4 42
  139.0544 15.1 76
  140.0498 23.6 118
  149.0378 3.9 19
  150.0471 46.3 233
  151.0551 106 534
  152.0618 198.2 999
  153.0576 7.8 39
  161.0393 4.4 22
  162.0473 12.5 63
  163.055 70.7 356
  164.0514 49.2 247
  165.0697 16.7 84
  166.0654 2.8 14
  175.0543 3.9 19
  176.0626 48 241
  177.0595 30 151
  178.0654 23.4 117
  179.0697 2.8 14
  188.05 19.9 100
  189.0582 14.8 74
  190.0656 53.6 270
  191.0613 2.5 12
  205.0762 13.4 67
//