MassBank Record: MSBNK-BAFG-CSL2311094724
ACCESSION: MSBNK-BAFG-CSL2311094724
RECORD_TITLE: 10,11-Dihydrocarbamazepine; LC-ESI-QTOF; MS2; 60 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$NAME: 10,11-Dihydrocarbamazepine
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite
CH$FORMULA: C15H14N2O
CH$EXACT_MASS: 238.1106
CH$SMILES: NC(=O)N1c2ccccc2CCc3ccccc13
CH$IUPAC: InChI=1S/C15H14N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-8H,9-10H2,(H2,16,18)
CH$LINK: CAS
3564-73-6
CH$LINK: INCHIKEY
PHNLCHMJDSSPDQ-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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 9.235 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 239.1179
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: splash10-001l-1900000000-752ab94f521aa98829a4
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
65.0424 18.6 89
77.0401 10.5 50
89.0392 4 19
90.0472 3.1 14
91.0556 87.9 422
93.0579 2.3 11
101.0378 2.1 10
103.0529 3 14
115.054 5.2 25
116.0485 6.3 30
117.056 7.7 37
118.0645 13.6 65
119.0715 2.3 11
127.0529 2.1 10
128.0491 8.1 38
130.0643 2.9 13
139.0534 2.4 11
140.0504 4.5 21
151.0534 10.9 52
152.061 26.2 126
153.0643 6.4 30
154.0646 2.2 10
165.0686 13.3 63
166.0643 11.9 57
167.0724 33.7 162
168.0798 3 14
176.0599 4.9 23
177.0642 6 28
178.068 30.3 145
179.0719 40.2 193
180.0798 207.7 999
181.0869 7.5 36
191.0712 12.6 60
192.0795 37 177
193.0876 47.7 229
194.0951 34.1 164
//