ACCESSION: MSBNK-BAFG-CSL2311107618
RECORD_TITLE: Carbamazepine; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-000i-9500000000-8cc698563fc3420ecd6e
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  60.0057 1.3 89
  64.036 0.4 27
  65.0429 1.3 89
  73.0097 3.1 213
  74.0192 14.5 999
  75.0254 5.4 372
  76.0355 1.9 130
  77.0417 1.1 75
  84.002 1.5 103
  85.0089 4.8 330
  86.017 9.7 668
  87.0246 6.9 475
  88.0194 0.6 41
  88.032 0.8 55
  89.0409 7.8 537
  97.0087 1.6 110
  98.0159 9.9 682
  99.0216 2.6 179
  101.0368 0.5 34
  102.0451 0.7 48
  107.9994 0.6 41
  109.0086 2.1 144
  110.0152 4.1 282
  111.0215 2.9 199
  112.0226 0.8 55
  113.0379 2.3 158
  114.046 0.4 27
  115.053 1.1 75
  121.0046 0.7 48
  122.0141 2.2 151
  123.0222 0.9 62
  126.0511 0.5 34
  134.0164 0.7 48
  137.0386 2.5 172
  138.0349 0.8 55
  138.0505 1 68
  139.0541 1.5 103
  140.0457 0.5 34
  150.0433 1.8 124
  161.0374 4.2 289
  162.0472 3.9 268
  163.0535 4.6 316
  164.0502 0.9 62
  187.0496 0.4 27
  188.0487 2.4 165
  189.0597 1.4 96
  190.07 0.7 48
//