MassBank Record: MSBNK-BAFG-CSL2311106669
ACCESSION: MSBNK-BAFG-CSL2311106669
RECORD_TITLE: Oxcarbazepine; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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: splash10-0fia-9600000000-d5181120619dff1d01f0
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
60.0051 0.6 36
65.0418 1.1 66
73.0102 1.7 102
74.0183 16.5 999
75.013 0.9 54
75.0254 13 787
76.0195 0.5 30
76.0324 4.1 248
77.0414 7.1 429
78.0515 1.1 66
85.0108 2.1 127
86.017 4.6 278
87.0243 5.4 326
88.0189 0.5 30
88.0318 0.9 54
89.0399 5.4 326
97.0085 0.8 48
98.0156 6.2 375
99.0101 0.7 42
99.0226 4.5 272
100.0319 1.1 66
101.0392 2.2 133
102.0338 0.5 30
102.0469 1.6 96
109.0063 0.5 30
110.0145 1.9 115
111.0239 0.7 42
113.0381 2.6 157
114.0342 0.6 36
115.0536 0.9 54
122.0165 0.9 54
123.0224 0.4 24
124.0262 0.9 54
125.038 2.4 145
126.0462 4.4 266
127.0428 0.5 30
127.0539 0.5 30
128.0493 0.5 30
137.0374 1.2 72
139.0548 1.4 84
140.0491 0.9 54
149.0382 1.4 84
150.0467 11.7 708
151.0534 6.6 399
152.0484 1.2 72
152.062 2.2 133
153.057 0.4 24
161.0377 0.6 36
162.0459 0.9 54
163.0568 1.7 102
176.0504 1.3 78
177.0575 1.9 115
178.0654 1.6 96
//