MassBank Record: MSBNK-BAFG-CSL2311106678
ACCESSION: MSBNK-BAFG-CSL2311106678
RECORD_TITLE: Oxcarbazepine; LC-ESI-QTOF; MS2; 120 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$NAME: Oxcarbazepine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C15H12N2O2
CH$EXACT_MASS: 252.0899
CH$SMILES: NC(=O)N1c2ccccc2CC(=O)c3ccccc13
CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)
CH$LINK: CAS
28721-07-5
CH$LINK: INCHIKEY
CTRLABGOLIVAIY-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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 8.323 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0972
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: splash10-0ufr-5900000000-7177c8a91ae9a4b44f0e
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
51.0288 12.2 569
60.0027 0.4 18
63.0464 0.8 37
65.0425 1.3 60
73.0096 0.7 32
74.0177 11.9 555
75.0251 14.7 686
76.0329 5.7 266
77.041 16.1 751
78.0475 2.1 98
85.0086 0.6 28
86.0159 2.8 130
87.0238 4.1 191
88.0191 0.5 23
88.0321 0.8 37
89.0396 7.8 364
90.0454 0.8 37
91.0532 0.4 18
97.0072 0.5 23
98.0154 3.7 172
99.0223 3.8 177
100.031 1.2 56
101.0375 5.9 275
102.0336 1.7 79
102.0457 5 233
110.0148 1 46
111.0212 0.8 37
113.0375 6.7 312
114.0331 0.6 28
114.0458 0.7 32
115.0543 3.3 154
116.0487 0.6 28
122.0148 0.5 23
123.0207 0.7 32
124.0296 0.8 37
125.0363 4.7 219
126.0453 11.6 541
127.0532 4.7 219
128.0492 2.8 130
129.0521 0.8 37
137.0365 2.1 98
138.0461 1.1 51
139.053 5.7 266
139.0736 0.5 23
140.0493 4.6 214
149.0384 2.5 116
150.0456 18.2 849
150.0784 0.7 32
151.0533 21.4 999
152.0613 14 653
153.0567 2.2 102
161.0389 1 46
162.0457 2 93
163.0527 5.5 256
164.0498 1.9 88
165.06 0.9 42
166.0633 0.4 18
176.0481 2.2 102
177.0556 4.5 210
178.0648 8.4 392
179.0739 1.9 88
180.0811 0.6 28
188.046 0.6 28
190.064 0.8 37
//