ACCESSION: MSBNK-BAFG-CSL2311107610
RECORD_TITLE: Carbamazepine; LC-ESI-QTOF; MS2; 150 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$NAME: Carbamazepine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₅H₁₂N₂O
CH$EXACT_MASS: 236.095
CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccccc13
CH$IUPAC: InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
CH$LINK: CAS 298-46-4
CH$LINK: INCHIKEY FFGPTBGBLSHEPO-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 8.87 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 237.1022
MS$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$SPLASH: splash10-0079-9400000000-1cfe6a77ed24d54d2490
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  44.0263 0.5 31
  60.0046 1.7 106
  65.0432 0.9 56
  73.0102 3.1 194
  74.0183 15.9 999
  75.0128 0.5 31
  75.0265 4.6 289
  76.0338 1 62
  77.0419 0.6 37
  84.0024 1.5 94
  85.0108 5.1 320
  86.0167 10.5 659
  87.0239 4.7 295
  88.0187 1 62
  88.0322 0.5 31
  89.0399 4.6 289
  97.0078 2 125
  98.016 9.8 615
  99.0231 1.7 106
  100.0252 0.7 43
  107.9999 0.4 25
  109.0064 2.9 182
  110.0147 5.1 320
  111.0226 2.5 157
  112.0233 0.4 25
  113.0382 1.9 119
  114.0362 0.5 31
  115.0554 0.8 50
  121.0059 0.7 43
  122.0159 2.6 163
  123.0162 0.8 50
  126.0448 0.6 37
  134.0171 1.3 81
  137.0379 1.1 69
  138.0423 0.7 43
  139.052 0.5 31
  150.0456 0.6 37
  161.0366 2.4 150
  162.0484 2.8 175
  163.0563 2.4 150
  164.0543 0.5 31
  188.0484 1.4 87
  189.0519 0.8 50
//