MassBank Record: MSBNK-BAFG-CSL2311108774
ACCESSION: MSBNK-BAFG-CSL2311108774
RECORD_TITLE: Codeinone; LC-ESI-QTOF; MS2; 110 V
DATE: 2023.11.10
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$NAME: Codeinone
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C18H19NO3
CH$EXACT_MASS: 297.1365
CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)C=C4
CH$IUPAC: InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3
CH$LINK: CAS
467-13-0
CH$LINK: INCHIKEY
XYYVYLMBEZUESM-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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 5.057 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 298.1438
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: splash10-0f79-1900000000-84a652ce056d38f10ac0
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
44.0633 0.8 11
65.0458 2.1 29
74.0214 2.1 29
75.0275 2.3 32
76.0361 1.7 23
77.0431 10.3 145
78.0496 1.7 23
86.0203 1.1 15
87.0271 2.9 40
88.0334 2.8 39
89.0416 9.4 132
91.0575 1.6 22
98.017 0.7 9
101.0414 2.4 33
102.0488 5 70
103.0547 1 14
113.0396 11.1 156
114.0475 6.2 87
115.0555 20.9 294
125.0423 1.9 26
126.0469 11.1 156
127.055 10.4 146
128.0637 5.6 78
137.0428 1.1 15
138.0464 3.1 43
139.0549 70.9 999
140.0614 1.9 26
141.0703 3.1 43
150.0481 10.4 146
151.0543 13.8 194
152.0625 28.1 395
153.068 1.7 23
155.0525 1 14
163.0546 6.5 91
164.0615 2.6 36
165.0703 3.7 52
168.0549 0.9 12
176.0619 4 56
178.0786 1.1 15
187.0533 0.8 11
188.0621 0.7 9
189.0687 1 14
//