ACCESSION: MSBNK-BAFG-CSL2311094763
RECORD_TITLE: Oxymetazoline; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-00or-8900000000-518cb0131cfa617bbcda
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  43.0263 0.8 11
  44.0593 3.2 47
  54.0404 1.2 17
  55.0482 0.7 10
  65.0437 24.6 364
  67.0604 1.5 22
  71.0634 0.7 10
  75.0252 0.7 10
  76.0331 1.1 16
  77.0427 67.5 999
  78.0496 4.8 71
  79.0571 13.7 202
  84.0696 1.1 16
  89.0406 5.1 75
  90.0482 0.8 11
  91.0566 62.3 922
  92.0649 1.2 17
  93.0724 1.2 17
  101.0394 1.2 17
  102.0473 7.6 112
  103.055 18.5 273
  104.0626 1.9 28
  105.0701 12.2 180
  107.049 1.7 25
  115.055 48.8 722
  116.0616 4.5 66
  117.0692 17.1 253
  118.0749 2.3 34
  119.0847 2 29
  121.0655 3 44
  126.0473 2.4 35
  127.0543 13.1 193
  128.0626 37.2 550
  129.07 3.7 54
  130.0651 3.8 56
  131.0495 7.5 111
  133.0998 1 14
  139.0529 0.8 11
  140.0557 1 14
  141.0696 7.7 113
  142.0694 0.8 11
  143.0722 1.4 20
  144.0819 1.2 17
  145.0646 4.3 63
  146.0652 1.9 28
  152.0592 0.7 10
  154.0663 1.2 17
  158.087 0.8 11
  159.0826 0.9 13
  171.0924 1.1 16
//