MassBank Record: MSBNK-BAFG-CSL2311095221
ACCESSION: MSBNK-BAFG-CSL2311095221
RECORD_TITLE: 14-Hydroxycodeinone; LC-ESI-QTOF; MS2; 110 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$NAME: 14-Hydroxycodeinone
CH$COMPOUND_CLASS: Pharmaceutical; Transformation_product
CH$FORMULA: C18H19NO4
CH$EXACT_MASS: 313.1314
CH$SMILES: COc1ccc2C[C@H]3N(C)CC[C@@]45C(Oc1c24)C(=O)C=C[C@@]35O
CH$IUPAC: InChI=1S/C18H19NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-6,13,16,21H,7-9H2,1-2H3/t13-,16?,17+,18-/m1/s1
CH$LINK: CAS
508-54-3
CH$LINK: INCHIKEY
YYCRAERBSFHMPL-FSFXSCMFSA-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 5.367 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 314.1387
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: splash10-014r-0900000000-08d7975aa389df662c94
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
51.0277 1.5 17
65.0427 2.9 33
74.0173 1.6 18
75.025 1.9 22
76.0328 1.5 17
77.0413 10.3 119
78.049 2.1 24
86.0179 0.9 10
87.024 1.4 16
88.033 2.1 24
89.0402 14 163
90.0488 1.2 13
91.0558 2.6 30
93.0587 0.9 10
99.0235 1.1 12
101.0391 2.4 27
102.0471 5.7 66
103.0549 1.9 22
113.0385 8.4 97
114.0468 5.4 62
115.0549 41.1 478
116.0488 4.1 47
117.0579 2.1 24
118.0681 0.9 10
125.0391 1.9 22
126.047 8 93
127.0543 17.6 204
128.0622 10.8 125
130.0664 1.3 15
131.0732 0.9 10
137.0387 1.4 16
138.0482 3.1 36
139.0549 85.8 999
140.0529 28.1 327
141.0635 6.1 71
142.065 2.3 26
150.0454 6 69
151.0546 21.5 250
152.0623 43.4 505
153.0633 9.6 111
154.0647 11 128
155.0731 1.2 13
162.0482 1.1 12
163.0543 14 163
164.0613 11.5 133
165.0692 20.9 243
166.0654 56.4 656
167.048 1.1 12
167.0727 22 256
168.059 1.7 19
168.0804 7.8 90
175.0547 1.6 18
176.0612 7.4 86
177.061 3.1 36
178.0656 8.1 94
179.0737 3 34
180.0819 15.8 183
181.0656 1.9 22
181.0879 8.7 101
182.0584 1.5 17
189.0698 1.6 18
190.0644 5.7 66
191.0734 4.6 53
192.0826 1.6 18
194.0608 3.7 43
194.0964 1.3 15
195.069 2.9 33
202.0668 1.2 13
203.073 1.7 19
204.0839 1.5 17
206.0606 1.2 13
208.0747 1.4 16
210.0918 1.2 13
222.054 1 11
//