MassBank Record: MSBNK-BAFG-CSL2311094762
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
//