ACCESSION: MSBNK-BAFG-CSL2311107612
RECORD_TITLE: Carbamazepine; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-03du-1900000000-1a937eac6270c0ca5724
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  64.0356 1.3 25
  65.0426 4.1 80
  73.0129 0.8 15
  74.0186 5.8 114
  75.0262 6.5 127
  76.033 4.3 84
  77.0418 7.1 139
  78.0485 1.2 23
  85.01 0.8 15
  86.0176 3.3 64
  87.0253 5.2 102
  88.0194 0.6 11
  88.0323 1.3 25
  89.04 24.7 485
  90.0488 2.3 45
  91.0561 0.9 17
  98.015 3.8 74
  99.0229 3.7 72
  100.0313 1.5 29
  101.0384 3.4 66
  102.032 0.8 15
  102.0456 4.7 92
  110.0162 0.8 15
  111.0248 1.5 29
  112.0195 0.6 11
  113.0386 12.1 237
  114.0402 2.8 55
  115.0544 14.8 291
  116.0492 1.2 23
  117.0566 0.8 15
  122.0152 0.6 11
  125.037 4.4 86
  126.0471 9.3 182
  127.0491 3.4 66
  128.0518 2.7 53
  129.0582 0.6 11
  137.0388 5 98
  138.0449 2.4 47
  139.0537 26.2 515
  140.0496 15.9 312
  149.0401 2.8 55
  150.046 20.6 405
  151.0538 14.7 289
  152.0542 8.4 165
  153.0557 0.7 13
  161.0393 2.3 45
  162.0469 8.2 161
  163.0541 50.8 999
  164.058 26.9 528
  165.0688 12.1 237
  166.0647 3.7 72
  167.0683 0.9 17
  174.0462 1 19
  175.0501 1.4 27
  176.0506 2.7 53
  177.0564 5.9 116
  178.0681 2.2 43
  188.05 6.8 133
  189.0562 12.7 249
  190.0646 32.8 645
  191.0717 16.3 320
  192.0809 1 19
//