MassBank Record: MSBNK-BAFG-CSL2311094760
ACCESSION: MSBNK-BAFG-CSL2311094760
RECORD_TITLE: Oxymetazoline; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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-a458367352b4a2c76b5f
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
43.0262 0.5 11
54.0401 0.7 16
55.0476 0.6 13
63.0426 0.9 20
65.044 19.7 455
74.0176 2.4 55
74.0373 0.4 9
75.0254 3.1 71
76.0344 2.9 67
77.0426 43.2 999
77.082 0.7 16
78.0496 6.2 143
79.0574 2.7 62
86.0165 0.5 11
89.0403 10.5 242
90.0487 0.9 20
91.057 24.8 573
91.0853 0.9 20
93.0699 0.5 11
101.0409 1.2 27
102.0483 9.9 228
103.0544 6 138
104.0523 0.5 11
104.0639 0.6 13
105.0686 1.2 27
113.0411 0.4 9
114.045 0.8 18
115.0549 30.2 698
116.06 1.3 30
117.0689 2.9 67
118.0705 0.5 11
126.0472 3.2 74
127.0548 6.9 159
128.0627 11.4 263
128.1181 0.6 13
130.0652 1.1 25
131.0573 0.7 16
139.0519 1.4 32
140.0517 0.5 11
141.0703 1.7 39
144.0558 0.5 11
//