ACCESSION: MSBNK-BAFG-CSL2311107614
RECORD_TITLE: Carbamazepine; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-01ox-0900000000-7ba47794454d2a89e9fe
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  64.0376 0.8 11
  65.0429 3.2 45
  74.0193 1.7 23
  75.0255 2.3 32
  76.0338 1.5 21
  77.0423 4.6 64
  78.0479 0.8 11
  87.0242 1 14
  89.0406 22.1 310
  90.0474 5.3 74
  91.0557 2 28
  98.0159 0.9 12
  99.0218 0.9 12
  100.0295 1 14
  101.039 2.7 37
  102.0471 4.1 57
  113.0384 5 70
  114.0407 2.4 33
  115.0545 14.2 199
  116.0495 1.6 22
  117.0564 2.3 32
  125.039 3 42
  126.0476 6.9 97
  127.042 0.8 11
  127.0548 2.4 33
  128.0505 7.4 104
  129.0523 1.1 15
  137.0397 1.8 25
  138.0457 2.8 39
  139.0547 28 393
  140.0503 16.8 236
  141.0671 1.2 16
  149.0409 1.8 25
  150.0461 17.4 244
  151.0546 32.3 454
  152.0619 20.3 285
  153.0579 5.6 78
  162.0462 2.1 29
  163.0548 37.4 526
  164.0611 34.8 489
  165.0698 48.4 681
  166.0655 19.6 275
  167.073 11.5 161
  176.0567 3.8 53
  177.0581 15.1 212
  178.0654 20.1 282
  179.0722 4 56
  188.0476 2.1 29
  189.0588 7.7 108
  190.0655 48.6 683
  191.0736 71 999
  192.0819 19.7 277
  193.0871 3 42
//