ACCESSION: MSBNK-BAFG-CSL2311107622
RECORD_TITLE: Carbamazepine; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-03dr-3900000000-e17d0b25d78625c3c495
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  44.0213 1 28
  60.0061 0.7 20
  64.034 0.8 22
  65.043 2.6 74
  73.0132 1.1 31
  74.0176 7.9 226
  75.0251 7 200
  76.034 4.7 134
  77.0411 6.9 197
  78.0496 1.1 31
  85.0084 1.5 42
  86.0161 3.6 103
  87.0256 7 200
  88.0188 0.6 17
  88.0317 1.4 40
  89.04 19.5 558
  90.0509 1.2 34
  91.0565 0.7 20
  98.0147 6.1 174
  99.0231 2.8 80
  100.0311 1.5 42
  101.0412 1.9 54
  102.0468 3.2 91
  110.0158 1.5 42
  111.0218 2 57
  113.0387 9.3 266
  114.0332 1.3 37
  114.0451 0.7 20
  115.0546 7.9 226
  116.0494 0.7 20
  122.0155 0.9 25
  123.0227 0.7 20
  124.0311 0.9 25
  125.0379 2.2 62
  126.0462 4.9 140
  127.0468 1.7 48
  128.0522 1.2 34
  134.0159 0.4 11
  137.0383 4.9 140
  138.0493 3.1 88
  139.0545 15.1 432
  140.0496 8.4 240
  149.0378 2.4 68
  150.0465 13.9 397
  151.0525 5.1 145
  152.0543 3 85
  161.0385 4.5 128
  162.0477 8 228
  163.0541 34.9 999
  163.0967 0.5 14
  164.0564 12.6 360
  165.0685 3.3 94
  166.0688 1.2 34
  174.0439 0.6 17
  175.0415 0.6 17
  176.0508 1.3 37
  177.0563 1.6 45
  187.0404 0.4 11
  188.0508 7.3 208
  189.0585 6.7 191
  190.0655 13.7 392
  191.0728 3.4 97
//