MassBank Record: MSBNK-BAFG-CSL2311094764
ACCESSION: MSBNK-BAFG-CSL2311094764
RECORD_TITLE: Oxymetazoline; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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: splash10-00or-9600000000-139f567eeb980a20c360
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
43.0267 0.8 14
54.0401 0.9 16
55.0486 0.8 14
65.0432 23.3 433
74.0185 1.3 24
75.0256 2.4 44
76.0331 2.4 44
77.0419 53.7 999
77.0868 0.6 11
78.0494 8.1 150
79.0556 5.2 96
87.0261 0.6 11
89.0394 9.5 176
90.0481 0.9 16
91.0565 36.6 680
101.0395 1.5 27
102.0469 11.6 215
103.0547 8.5 158
105.0714 2.2 40
115.0548 40.2 747
116.0608 2 37
117.0567 1.2 22
117.0698 4.2 78
118.0662 0.7 13
126.0459 2.8 52
127.054 9 167
128.0479 0.6 11
128.0626 15.1 280
130.0646 1.2 22
131.0508 2 37
139.0547 1.1 20
140.0506 0.9 16
141.0699 2.4 44
143.0721 0.6 11
144.0559 0.9 16
145.0636 1.2 22
167.0749 0.6 11
//