MassBank Record: MSBNK-BAFG-CSL2311095226
ACCESSION: MSBNK-BAFG-CSL2311095226
RECORD_TITLE: 14-Hydroxycodeinone; 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$NAME: 14-Hydroxycodeinone
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 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: splash10-0fri-1900000000-a84e9c81d4e13afeb31d
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
51.0286 2.2 28
65.0421 2.8 36
74.0179 2.4 30
75.0255 3.7 47
76.0337 2.5 32
77.0407 13 167
78.0494 1.8 23
87.0242 3 38
88.0314 3.1 39
89.0397 14.9 191
90.0464 1.4 18
91.0548 2.3 29
98.0158 1.6 20
99.023 1.3 16
101.0379 3.8 48
102.0458 5.9 75
103.0546 1.1 14
113.0387 11.3 145
114.045 5.7 73
115.0539 29.6 380
116.0491 2.4 30
117.0566 1.4 18
125.0391 2.1 27
126.0461 10.1 129
127.0539 16.4 210
128.061 9.2 118
129.0571 0.9 11
130.0643 1.2 15
137.0378 2.1 27
138.0453 4.3 55
139.0542 77.7 999
140.0497 22.8 293
141.0585 4.9 63
142.0644 1.5 19
149.0387 1.9 24
150.0458 12.5 160
151.0537 18.1 232
152.0615 36 462
153.0604 9.7 124
154.0647 6.7 86
155.0731 1 12
162.0458 1.9 24
163.0536 15.2 195
164.0581 10.9 140
165.0686 11.3 145
166.0648 35.3 453
167.0719 9.7 124
168.0595 1 12
168.0797 4.7 60
175.0531 1.4 18
176.0613 5.1 65
177.0587 2.4 30
178.0651 6 77
179.0729 2.3 29
180.08 9 115
181.065 1.1 14
181.0878 2.5 32
188.0519 0.8 10
189.0605 1.8 23
190.0633 4.5 57
191.0715 4.2 54
192.0776 0.9 11
193.0564 1 12
195.0654 0.8 10
204.0802 0.8 10
//