ACCESSION: MSBNK-BAFG-CSL2311107619
RECORD_TITLE: Carbamazepine; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-01p6-1900000000-8e72bed11d65c186a646
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  44.0286 0.6 12
  64.0337 0.7 14
  65.0429 3.7 79
  74.0188 2.8 59
  75.0264 4.2 89
  76.0344 2.5 53
  77.0412 5.7 121
  78.0489 1.2 25
  85.0075 0.5 10
  86.018 1.3 27
  87.0238 2.8 59
  88.0316 0.6 12
  89.0406 23.5 502
  90.0469 3.2 68
  91.0541 1.3 27
  98.0148 2 42
  99.0243 2.3 49
  100.0302 1.4 29
  101.0389 3.7 79
  102.0464 4.7 100
  111.021 0.6 12
  113.039 7.6 162
  114.0307 0.5 10
  114.0411 0.9 19
  115.0545 15.5 331
  116.0483 1.5 32
  117.057 1.6 34
  124.0282 1 21
  125.0378 3.7 79
  126.0456 10.2 218
  127.0401 1.3 27
  127.0547 2.3 49
  128.0515 6.2 132
  129.0442 0.5 10
  129.0607 0.5 10
  137.0368 2.5 53
  138.046 2.9 62
  139.0543 30.2 646
  140.0503 16.4 350
  149.0416 2.7 57
  150.0466 21.1 451
  151.0544 22.7 485
  152.059 12.8 273
  153.057 2.9 62
  154.062 0.8 17
  161.0359 0.9 19
  162.0463 5.1 109
  163.0546 46.7 999
  163.0905 0.5 10
  164.0603 30.2 646
  165.0694 28 598
  166.0649 11.7 250
  167.0724 3.9 83
  174.0502 0.8 17
  175.0418 0.5 10
  175.0578 0.5 10
  176.0572 3.6 77
  177.0581 9.7 207
  178.0652 8.7 186
  179.0707 0.9 19
  188.0483 5.1 109
  189.0564 12 256
  190.0653 44.5 951
  191.0726 38.7 827
  192.0825 5.8 124
  193.0857 0.5 10
//