ACCESSION: MSBNK-BAFG-CSL2311094766
RECORD_TITLE: Oxymetazoline; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-06tf-3910000000-9c17e28608c0930c7cc2
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
  42.0439 0.8 13
  43.0262 2.1 35
  44.0584 14.2 236
  55.0468 0.8 13
  55.0606 2.8 46
  57.0749 9.6 160
  65.043 4.2 70
  67.0596 1.6 26
  69.0369 1.5 25
  69.0723 0.7 11
  71.0633 4.3 71
  77.042 22 366
  78.0487 1 16
  79.0576 21.2 353
  81.0726 1.1 18
  84.0708 8.8 146
  85.0778 4.3 71
  91.0563 59.9 999
  92.0642 0.9 15
  93.0716 13.4 223
  97.0757 0.8 13
  103.0547 8.7 145
  104.0626 1.7 28
  105.0705 57.2 953
  106.077 2.3 38
  107.0488 2.5 41
  107.0847 11.9 198
  109.1013 0.9 15
  115.0539 15 250
  116.0628 3.4 56
  117.0696 12.8 213
  118.0771 2.7 45
  119.0855 24.5 408
  120.0934 2 33
  121.0645 25.1 418
  121.1003 7.7 128
  122.0728 3.5 58
  127.0542 3.6 60
  128.0617 15.3 255
  129.0693 6.9 115
  130.0673 1.5 25
  130.0774 2 33
  131.0471 2.8 46
  131.0698 1.1 18
  131.085 7.2 120
  132.0554 1.3 21
  132.0925 1.2 20
  133.064 2.6 43
  133.1012 30.2 503
  134.0747 0.8 13
  134.1057 1.1 18
  135.0799 34.7 578
  135.1112 2 33
  136.0877 5.5 91
  137.0956 2.8 46
  141.0694 3.9 65
  142.0776 1.9 31
  143.0848 17.6 293
  144.0805 3.2 53
  145.0645 7.9 131
  145.094 4 66
  146.073 5 83
  146.0943 1.3 21
  147.0806 9.8 163
  147.1153 4.1 68
  148.0889 2.9 48
  148.1243 2.7 45
  149.0956 10.9 181
  149.1294 1 16
  155.0853 0.9 15
  156.08 0.9 15
  157.0742 0.6 10
  157.0993 2.1 35
  158.0705 0.7 11
  158.1068 5.4 90
  159.0796 4.8 80
  159.1155 1.1 18
  160.0846 8.1 135
  160.1088 2 33
  161.0961 40.5 675
  162.0883 0.7 11
  162.1071 0.7 11
  163.1193 2 33
  170.0912 0.8 13
  171.0908 3.7 61
  172.0774 1 16
  172.0996 3.1 51
  173.0794 0.9 15
  173.0989 2.8 46
  173.1297 0.7 11
  174.0747 1 16
  174.0911 5.2 86
  175.1117 6.9 115
  176.1186 3.3 55
  177.126 0.7 11
  185.107 5.9 98
  186.0903 0.9 15
  186.114 5.1 85
  187.0864 5.1 85
  187.1229 2.1 35
  188.1005 15.9 265
  189.1086 5.3 88
  189.1364 1.3 21
  197.1077 1.3 21
  198.1173 1.3 21
  199.1196 1.5 25
  200.1085 0.7 11
  201.1046 4.1 68
  201.1382 6.8 113
  202.1174 2 33
  203.117 5.1 85
  205.1343 3 50
  211.1221 4.9 81
  212.1316 1.1 18
  213.1399 2.1 35
  215.1155 2.7 45
  216.1317 1 16
  217.1308 3.6 60
  218.1387 0.7 11
  225.1387 3.9 65
  227.153 7.3 121
  229.1322 1.2 20
  231.1471 14.1 235
  245.1613 5.7 95
//