ACCESSION: MSBNK-BAFG-CSL2311094754
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$SPLASH: splash10-0bt9-1490000000-dc4d83eff8214b000ae0
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  44.0596 42 137
  57.0765 37.2 121
  71.0646 3.1 10
  79.0569 4.1 13
  84.0704 10.2 33
  85.0786 17.6 57
  91.0557 8 26
  93.0708 4.4 14
  105.0697 12.7 41
  107.0856 10.1 33
  119.0857 11.6 37
  121.0653 7.3 23
  121.1012 18.6 60
  131.0844 3.6 11
  133.0648 3.5 11
  133.1011 9.7 31
  135.0811 72.4 237
  135.1128 6 19
  136.0884 14.7 48
  137.0951 8.8 28
  143.0854 3.2 10
  147.0801 4.6 15
  147.1154 4.6 15
  148.1237 5 16
  149.0964 39.1 128
  149.1314 7.3 23
  158.1081 5 16
  160.0821 3.4 11
  161.0959 38.5 126
  162.0921 4.4 14
  163.1477 14.1 46
  172.0995 3.5 11
  173.1319 5.1 16
  174.0896 3.4 11
  175.1038 10.5 34
  176.1199 6 19
  177.1275 41 134
  185.1071 8 26
  187.1219 7.5 24
  188.1071 11.3 37
  189.1122 13.1 42
  191.1429 23.6 77
  201.1379 22.2 72
  203.1172 11.8 38
  204.1242 6.7 21
  205.1338 305.1 999
  205.1739 4.2 13
  213.1364 3.7 12
  216.1379 4.9 16
  217.1335 16.8 55
  218.1413 35.5 116
  227.1534 13.8 45
  228.1627 4.2 13
  229.1678 3.7 12
  231.1489 74.3 243
  243.1846 6.1 19
  245.1641 18.8 61
  246.1722 8.8 28
  261.1964 277.9 909
//