MassBank Record: MSBNK-BAFG-CSL23111019271
ACCESSION: MSBNK-BAFG-CSL23111019271
RECORD_TITLE: Hydrocodone; LC-ESI-QTOF; MS2; 150 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$NAME: Hydrocodone
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C18H21NO3
CH$EXACT_MASS: 299.1521
CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)CC4
CH$IUPAC: InChI=1S/C18H21NO3/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,4-5,7-9H2,1-2H3
CH$LINK: CAS
125-29-1
CH$LINK: INCHIKEY
LLPOLZWFYMWNKH-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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 5.331 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 300.1594
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: splash10-0209-9300000000-b06272843bdf65a03444
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
37.0061 2.8 76
38.0142 2.6 70
39.0226 10.6 288
41.0381 0.4 10
42.0328 0.8 21
44.0482 1.2 32
49.0065 2.1 57
50.0143 15.6 424
51.022 24.9 677
52.0296 1.8 48
59.9986 2.9 78
61.0058 11.2 304
62.0144 22.5 612
63.0221 27.3 743
65.0372 5.9 160
73.0057 5.5 149
74.0138 36.7 999
75.0212 26.5 721
76.0301 13.8 375
77.0375 27.6 751
78.0455 5.9 160
83.9989 1.1 29
85.005 6.3 171
86.0134 14.3 389
87.0214 16.1 438
88.0297 7.5 204
89.0371 21.8 593
91.053 1.4 38
97.0056 0.9 24
98.0139 9.9 269
99.0206 3.2 87
100.0299 1.8 48
101.0371 4.5 122
102.0455 12.1 329
109.0065 0.6 16
110.0123 1.9 51
111.0211 1.4 38
113.0367 14.9 405
114.0456 2 54
115.0528 19.7 536
122.0124 1 27
125.037 2.1 57
126.0447 18 489
127.0532 7.6 206
128.0612 4.3 117
129.0434 1.4 38
137.0363 1.4 38
138.0442 1 27
139.0526 8.5 231
140.0484 0.6 16
149.0372 1.5 40
150.0452 12.9 351
151.0528 9.1 247
152.0586 8 217
155.0555 1 27
161.0384 1 27
162.045 0.9 24
163.0542 2.8 76
164.0605 0.6 16
//