ACCESSION: MSBNK-BAFG-CSL2311094753
RECORD_TITLE: Oxymetazoline; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-06su-2930000000-a5ccb9eab62fc2621e56
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
  42.0467 0.7 11
  43.0255 1.7 26
  44.0593 25.1 397
  55.0462 0.7 11
  55.06 3.2 50
  57.0758 20.8 329
  65.0425 1.3 20
  67.0575 1.1 17
  69.038 2.2 34
  69.0744 0.8 12
  71.0652 4.7 74
  77.0419 8.9 140
  79.0573 11 174
  81.0711 1 15
  83.0626 0.9 14
  84.0711 11.5 182
  85.0783 8.8 139
  91.0568 27.2 430
  93.0715 10.9 172
  97.0773 1.5 23
  103.055 3.3 52
  104.0634 0.8 12
  105.071 31.2 493
  106.0774 1.4 22
  107.0532 0.8 12
  107.0862 13.7 216
  109.1016 1.4 22
  115.0548 4 63
  115.0745 0.7 11
  116.062 1.1 17
  117.07 5.1 80
  118.078 1.5 23
  119.065 0.7 11
  119.0858 21 332
  120.0934 1.7 26
  121.0652 22.2 351
  121.1012 15.7 248
  122.0733 2.7 42
  127.0544 1.6 25
  128.0622 4.9 77
  129.0711 4.1 64
  130.0766 2 31
  131.0504 1 15
  131.0857 5.7 90
  132.096 0.8 12
  133.0644 3.7 58
  133.1015 22.6 357
  134.0728 1.2 18
  134.1073 1.9 30
  135.0815 63.1 999
  135.1153 5 79
  136.0891 15.2 240
  137.0966 7 110
  141.07 1.4 22
  142.0803 1 15
  143.0861 11.7 185
  144.0795 1 15
  144.0916 1.3 20
  145.0676 4.1 64
  145.0994 3.4 53
  146.0724 5.7 90
  146.0941 1.7 26
  147.0808 6.1 96
  147.1162 5.6 88
  148.0869 2.1 33
  148.1013 0.7 11
  148.1249 5.2 82
  149.0962 27.5 435
  149.1304 2.9 45
  157.0995 0.9 14
  158.0926 0.7 11
  158.1088 6.7 106
  159.0816 3.9 61
  159.1178 0.9 14
  160.0745 2.9 45
  160.0874 3.1 49
  160.1109 2.3 36
  161.0967 47.3 748
  162.0927 2 31
  162.1039 1.4 22
  163.1138 3.9 61
  163.1478 2.9 45
  171.0909 3.4 53
  172.0833 0.8 12
  172.1002 3.5 55
  173.102 2.9 45
  173.1325 2.5 39
  174.0905 6.5 102
  175.1077 14.2 224
  176.1178 7.5 118
  177.1285 9.4 148
  185.1075 5.9 93
  186.092 0.8 12
  186.115 3.4 53
  187.0909 1.6 25
  187.124 3.9 61
  188.1044 20.5 324
  189.111 12.5 197
  189.1426 1.1 17
  191.1429 3.4 53
  198.1157 0.9 14
  199.1251 0.7 11
  200.13 0.7 11
  201.1061 2.6 41
  201.1395 18.2 288
  202.1209 2.3 36
  203.1177 12 189
  204.1256 1.3 20
  205.1336 40.8 645
  211.1229 2.9 45
  212.1311 1 15
  213.1385 3.5 55
  215.1197 1.2 18
  216.1362 4 63
  217.1347 12.5 197
  218.1412 9.3 147
  225.1394 2.5 39
  227.1541 12 189
  228.1621 0.7 11
  229.1685 1.7 26
  231.1491 52.2 826
  245.1651 14.8 234
  246.1691 0.9 14
  261.1964 10.8 170
//