ACCESSION: MSBNK-BAFG-CSL2311094767
RECORD_TITLE: Oxymetazoline; LC-ESI-QTOF; MS2; 110 V
DATE: 2023.11.09
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$NAME: Oxymetazoline
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₆H₂₄N₂O
CH$EXACT_MASS: 260.1889
CH$SMILES: Cc1cc(c(c(c1CC2=NCCN2)C)O)C(C)(C)C
CH$IUPAC: InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)
CH$LINK: CAS 1491-59-4
CH$LINK: INCHIKEY WYWIFABBXFUGLM-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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 7.429 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 261.1961
MS$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$SPLASH: splash10-00or-9800000000-fac4b01d97797fe1d639
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  43.0247 1.5 23
  44.0574 1.8 28
  54.0394 0.9 14
  55.0491 0.7 11
  63.0407 0.7 11
  65.0435 22.9 365
  71.0634 0.7 11
  74.0193 0.9 14
  75.0249 1.8 28
  76.0345 1.7 27
  77.0421 62.6 999
  78.049 6.6 105
  79.057 9 143
  84.0721 0.7 11
  89.0406 8 127
  90.0464 0.7 11
  91.0561 50.7 809
  91.0925 0.7 11
  101.0387 1.4 22
  102.0466 9.8 156
  103.0543 12.9 205
  104.0605 0.7 11
  105.0693 6.1 97
  107.0493 0.9 14
  115.0548 46 734
  116.0606 3.2 51
  117.0555 1.5 23
  117.0702 8 127
  118.0625 0.7 11
  118.0788 0.7 11
  121.0642 0.9 14
  126.0463 2.9 46
  127.0539 13 207
  128.0623 26.1 416
  128.0975 0.6 9
  129.0702 1.9 30
  130.0644 2.5 39
  131.0491 3.7 59
  133.0978 0.8 12
  139.0538 1.1 17
  140.0548 0.8 12
  141.0693 5.9 94
  142.0678 1.1 17
  144.0817 0.9 14
  145.0619 1.8 28
  152.0625 1 15
  159.0793 0.8 12
  167.0751 0.9 14
//