ACCESSION: MSBNK-BAFG-CSL2311107625
RECORD_TITLE: Carbamazepine; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-03dr-8900000000-59ff4c620260a007463f
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  44.0222 0.9 66
  60.006 0.8 58
  65.043 2 146
  73.0103 1.4 102
  74.0188 13.6 999
  75.0121 0.6 44
  75.026 7 514
  76.0193 0.5 36
  76.0349 2.5 183
  77.0424 3.2 235
  78.052 0.6 44
  84.0006 0.8 58
  85.009 3.3 242
  86.017 7.5 550
  87.0253 9.2 675
  88.0209 0.7 51
  88.0311 1 73
  89.0406 10.8 793
  97.01 1.1 80
  98.0158 9.7 712
  99.0099 0.4 29
  99.0247 3.2 235
  100.0297 1.1 80
  101.0399 1.4 102
  102.0354 0.4 29
  102.0474 1.1 80
  109.0077 1.4 102
  110.0149 3.6 264
  111.0223 3 220
  113.0384 5.6 411
  114.0361 1.2 88
  115.0562 3 220
  122.0138 1.7 124
  123.0199 1.3 95
  124.0317 0.6 44
  125.0396 0.7 51
  126.0475 1.5 110
  127.0554 0.5 36
  134.0122 0.5 36
  137.0392 4.2 308
  138.0427 1.3 95
  139.0545 4.3 315
  140.0501 2.2 161
  150.0448 4.1 301
  152.0584 0.5 36
  161.0395 5.1 374
  162.0477 5.9 433
  163.0546 12.2 896
  164.0502 2.4 176
  175.0466 0.5 36
  176.0538 0.8 58
  187.0425 1.1 80
  188.052 3.8 279
  189.0577 2.7 198
  190.0633 1.4 102
//