ACCESSION: MSBNK-BAFG-CSL2311094758
RECORD_TITLE: Oxymetazoline; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-08fr-1690000000-d06badd2c39008167c8e
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  44.0595 21.8 132
  57.0764 19.2 116
  71.0645 2.2 13
  77.0422 4.2 25
  79.0569 6.2 37
  84.0707 6.5 39
  85.0785 11 66
  91.0562 12.6 76
  93.0714 4.6 27
  103.0547 2.2 13
  105.0706 15.3 92
  107.0859 7.2 43
  115.0543 2.8 16
  117.0703 2.6 15
  119.0866 11.1 67
  121.0653 11.6 70
  121.1008 9.6 58
  128.0627 2.9 17
  131.0839 2.1 12
  133.0645 2.6 15
  133.1021 10.1 61
  135.0809 43.6 264
  135.1155 4.7 28
  136.0883 7.9 47
  137.0965 4 24
  143.0854 5.5 33
  145.099 2.2 13
  146.0739 2.1 12
  147.0814 2.6 15
  147.116 3.8 23
  148.1255 3.5 21
  149.0958 23.9 144
  149.131 2.4 14
  158.1089 3.3 20
  159.0831 1.9 11
  160.0873 3.5 21
  161.0966 27.5 166
  162.0934 2.3 13
  163.112 2 12
  163.1477 6.8 41
  171.0913 1.7 10
  172.0993 3.1 18
  173.133 2.3 13
  174.0905 3.5 21
  175.1061 8.6 52
  176.1185 3.8 23
  177.128 21 127
  185.1062 3.8 23
  186.1173 2.4 14
  187.1241 4.6 27
  188.1052 9.6 58
  189.1126 5.8 35
  191.1442 14.4 87
  201.1381 12.4 75
  203.1173 7.6 46
  204.1259 3.2 19
  205.1345 128.7 780
  213.1374 2.1 12
  216.1363 3.3 20
  217.1346 8.6 52
  218.1413 14.9 90
  227.1545 8 48
  228.1626 2.5 15
  229.1713 2.4 14
  231.1497 38.3 232
  243.1871 3.1 18
  245.1649 11.4 69
  246.1733 5 30
  261.1971 164.8 999
//