MassBank Record: MSBNK-BAFG-CSL2311094720
ACCESSION: MSBNK-BAFG-CSL2311094720
RECORD_TITLE: 10,11-Dihydrocarbamazepine; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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: splash10-0ufu-2900000000-de1cefd9eaa7aae602dc
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
51.0287 4 96
65.0429 22.1 531
66.0511 0.8 19
74.0181 1.7 40
75.026 4.9 117
76.035 0.9 21
77.0408 14.5 349
78.0481 1.1 26
87.0259 0.5 12
88.0314 0.6 14
89.04 11.5 276
90.0476 2.8 67
91.0559 24.1 580
92.0504 0.5 12
93.0593 1.3 31
98.0156 0.4 9
99.0236 1.1 26
101.0393 5.2 125
102.0472 2.9 69
103.0534 0.8 19
113.0385 2.4 57
114.0455 1 24
115.0547 6.4 154
116.0477 0.9 21
117.0574 3.5 84
118.0649 3.1 74
125.0385 1.8 43
126.045 6.4 154
127.0544 8.3 199
128.0501 8.1 194
129.057 0.7 16
130.0642 1 24
137.0393 0.7 16
138.0458 0.9 21
139.0545 10.3 247
140.0488 8.4 202
141.0612 1.2 28
149.0396 1.6 38
150.0461 11.3 272
151.054 26.8 645
152.0617 41.5 999
152.1078 0.7 16
153.0576 7.8 187
154.0641 1.9 45
162.0459 0.5 12
163.0547 5.4 129
164.0606 3.8 91
165.069 7.8 187
166.0648 7.8 187
167.0718 4.5 108
174.0469 0.6 14
175.0532 1.1 26
176.0605 5.8 139
177.0569 8.6 207
178.0653 28.3 681
179.0724 21.3 512
180.0806 16.1 387
189.0572 1.1 26
190.0641 6.8 163
191.0727 16.1 387
192.0799 4.9 117
193.0885 1.4 33
201.0544 0.4 9
//