ACCESSION: MSBNK-BAFG-CSL2311094765
RECORD_TITLE: Oxymetazoline; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-05r3-4900000000-2440df97eba1e2038549
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  43.0269 2 27
  44.058 8.5 117
  55.0472 0.8 11
  55.0589 2.5 34
  57.0757 3.3 45
  65.0435 8.4 116
  67.0597 1.9 26
  69.0391 1 13
  71.0641 3.4 47
  77.0424 35.6 493
  77.09 0.8 11
  78.0495 1.4 19
  79.0574 20.9 289
  81.0715 0.8 11
  83.0634 0.8 11
  84.0698 6.5 90
  85.078 2.2 30
  91.057 72 999
  91.0943 1 13
  92.0639 1.6 22
  93.0719 9.6 133
  102.0475 1.4 19
  103.0551 12.5 173
  104.0622 1.9 26
  105.0714 53.6 743
  106.0781 1.7 23
  107.0494 3.4 47
  107.0864 5.3 73
  115.0546 21.3 295
  115.085 0.8 11
  116.0625 4.5 62
  117.0699 17.4 241
  118.0779 3.3 45
  119.0859 18.8 260
  120.0941 1.1 15
  121.0655 16.9 234
  121.101 2.7 37
  122.0725 2.2 30
  127.0548 6.1 84
  128.0624 28.9 400
  129.0701 7.3 101
  130.0712 4.9 67
  131.0488 8.2 113
  131.0847 6.6 91
  132.0583 1.5 20
  132.0929 2.2 30
  133.0654 3.3 45
  133.1014 22.8 316
  135.0805 13.9 192
  135.1118 0.9 12
  136.0874 1.9 26
  141.0701 4.5 62
  142.0642 0.8 11
  142.0782 2.7 37
  143.0859 11.8 163
  144.0603 1.1 15
  144.0795 1.9 26
  145.0649 12.5 173
  145.0884 0.9 12
  145.1 1.7 23
  146.0731 9.7 134
  147.0815 5.4 74
  147.1154 2.7 37
  148.0869 1.7 23
  149.0984 2.4 33
  155.0837 1.1 15
  157.1008 1.1 15
  158.0787 1 13
  158.1072 1.5 20
  159.0827 5.8 80
  160.078 6.9 95
  161.0973 18.7 259
  163.1229 1 13
  168.0798 1 13
  170.0963 1.2 16
  171.0938 3.7 51
  172.0982 1.4 19
  173.0851 1.8 24
  173.108 2.1 29
  174.0864 3.6 49
  175.1114 2.3 31
  185.1071 3.1 43
  186.0922 1 13
  186.1152 2.5 34
  187.089 3.5 48
  187.1251 1.2 16
  188.0943 7 97
  189.1144 0.8 11
  197.108 1.7 23
  198.1278 0.8 11
  199.1234 0.9 12
  201.1041 1.8 24
  201.1389 1 13
  203.1183 1 13
  211.1215 4.5 62
  215.1176 1.3 18
  225.14 2.6 36
  227.1551 0.9 12
  231.1513 1 13
//