ACCESSION: MSBNK-BAFG-CSL2311094760
RECORD_TITLE: Oxymetazoline; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 7.429 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$SPLASH: splash10-00or-9600000000-a458367352b4a2c76b5f
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  43.0262 0.5 11
  54.0401 0.7 16
  55.0476 0.6 13
  63.0426 0.9 20
  65.044 19.7 455
  74.0176 2.4 55
  74.0373 0.4 9
  75.0254 3.1 71
  76.0344 2.9 67
  77.0426 43.2 999
  77.082 0.7 16
  78.0496 6.2 143
  79.0574 2.7 62
  86.0165 0.5 11
  89.0403 10.5 242
  90.0487 0.9 20
  91.057 24.8 573
  91.0853 0.9 20
  93.0699 0.5 11
  101.0409 1.2 27
  102.0483 9.9 228
  103.0544 6 138
  104.0523 0.5 11
  104.0639 0.6 13
  105.0686 1.2 27
  113.0411 0.4 9
  114.045 0.8 18
  115.0549 30.2 698
  116.06 1.3 30
  117.0689 2.9 67
  118.0705 0.5 11
  126.0472 3.2 74
  127.0548 6.9 159
  128.0627 11.4 263
  128.1181 0.6 13
  130.0652 1.1 25
  131.0573 0.7 16
  139.0519 1.4 32
  140.0517 0.5 11
  141.0703 1.7 39
  144.0558 0.5 11
//