ACCESSION: MSBNK-BAFG-CSL2311094762
RECORD_TITLE: Oxymetazoline; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-00ou-6900000000-87db9b2e4ed38aa34450
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  54.0418 1.2 15
  55.0489 1.2 15
  57.0764 1 13
  65.0438 19.9 262
  67.0587 1.3 17
  71.0635 1.4 18
  77.0423 62.9 828
  78.0504 4.2 55
  79.0575 17.9 235
  84.0699 1.8 23
  89.0405 2.3 30
  90.0496 0.8 10
  91.0572 75.8 999
  91.0924 0.8 10
  92.0618 1.1 14
  93.0716 3.4 44
  101.0381 1 13
  102.0475 4.1 54
  103.055 20.7 272
  104.0508 1.2 15
  104.063 2.9 38
  105.0707 24.1 317
  107.0488 3.4 44
  107.0848 0.8 10
  115.0545 41.5 546
  115.0796 1 13
  116.049 1.2 15
  116.063 4 52
  117.0702 21.1 278
  118.0757 2.5 32
  119.0543 0.8 10
  119.0853 5.9 77
  121.0659 5.9 77
  126.0454 1.2 15
  127.0546 11.3 148
  128.0625 41.1 541
  129.0695 4.8 63
  130.0652 4.2 55
  131.0488 9.2 121
  131.0855 3 39
  132.0555 0.9 11
  133.0635 1.2 15
  133.1005 4.2 55
  135.0815 1.5 19
  141.0697 8.7 114
  142.0633 1.3 17
  142.078 1.9 25
  143.0818 3.6 47
  144.0579 1.3 17
  144.0813 2 26
  145.0651 7.7 101
  146.0592 1.2 15
  146.0712 2.5 32
  147.0791 0.9 11
  152.0614 1.1 14
  154.0661 1 13
  155.0619 1.1 14
  156.0777 0.8 10
  158.0884 1.4 18
  159.0848 1.9 25
  160.0843 1.1 14
  161.0969 0.9 11
  167.074 1.3 17
  168.081 1.6 21
  171.0901 1.6 21
  185.107 1.3 17
  187.086 1.6 21
//