ACCESSION: MSBNK-BAFG-CSL2311094717
RECORD_TITLE: 10,11-Dihydrocarbamazepine; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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 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$SPLASH: splash10-0fmr-9300000000-9b54e3a4692045fba459
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  44.0226 1.2 87
  51.0289 7.3 532
  60.0024 1 72
  61.0267 0.5 36
  63.0524 0.6 43
  64.0349 0.5 36
  65.0429 3.2 233
  73.0101 1.7 123
  74.018 13.7 999
  74.047 0.6 43
  75.0252 5.8 422
  76.0321 1.9 138
  77.0414 3.7 269
  85.009 2.2 160
  86.0174 4.3 313
  87.0236 2.3 167
  88.0234 0.7 51
  89.0395 3.6 262
  91.0557 0.9 65
  97.0067 1 72
  98.0158 5.8 422
  99.0231 2.2 160
  100.0331 0.5 36
  101.0401 0.9 65
  102.0458 0.6 43
  109.005 0.9 65
  110.0153 2.5 182
  111.0238 1.1 80
  113.0382 0.7 51
  114.0323 0.4 29
  122.0149 1.4 102
  125.0381 0.6 43
  126.0461 1.5 109
  137.0362 0.7 51
  139.0539 0.8 58
  149.0376 0.5 36
  150.045 3.3 240
  151.0439 0.5 36
  151.055 0.7 51
  152.0504 0.8 58
  161.0374 0.7 51
  162.0446 1.4 102
  163.052 1.5 109
  164.048 0.6 43
  188.047 0.4 29
  189.0583 0.5 36
//