ACCESSION: MSBNK-BAFG-CSL2311107615
RECORD_TITLE: Carbamazepine; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-00kf-0900000000-6bd970c25300ec70efa8
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  65.0424 2.5 23
  75.0274 1.2 11
  77.0405 2.6 24
  89.0409 18.9 176
  90.0475 6.3 58
  91.0559 3.2 29
  101.0389 2 18
  102.0484 2.5 23
  113.0385 1.8 16
  115.0546 12.3 114
  116.05 2.1 19
  117.0574 3.5 32
  125.0404 1.5 14
  126.0471 5.7 53
  127.054 3.1 28
  128.0554 8.3 77
  129.0566 1.8 16
  138.0452 1.5 14
  139.0537 23 214
  140.0505 14.2 132
  141.0717 1.7 15
  150.046 9.3 86
  151.0545 34.6 323
  152.0614 35.9 335
  153.0566 10.9 101
  154.0654 1.2 11
  163.0536 22 205
  164.0613 28.7 268
  165.0693 87.9 821
  166.0652 21.2 198
  167.0725 27.4 256
  176.0596 7.5 70
  177.0579 15.7 146
  178.0653 42.9 400
  179.0727 17.5 163
  188.0474 1.1 10
  189.0588 4.4 41
  190.0648 50.2 469
  191.0727 106.9 999
  192.0808 64.4 601
  193.0891 22.2 207
//