ACCESSION: MSBNK-BAFG-CSL2311094719
RECORD_TITLE: 10,11-Dihydrocarbamazepine; LC-ESI-QTOF; MS2; 70 V
DATE: 2023.11.09
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$NAME: 10,11-Dihydrocarbamazepine
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite
CH$FORMULA: C₁₅H₁₄N₂O
CH$EXACT_MASS: 238.1106
CH$SMILES: NC(=O)N1c2ccccc2CCc3ccccc13
CH$IUPAC: InChI=1S/C15H14N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-8H,9-10H2,(H2,16,18)
CH$LINK: CAS 3564-73-6
CH$LINK: INCHIKEY PHNLCHMJDSSPDQ-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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 9.235 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 239.1179
MS$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$SPLASH: splash10-0036-2900000000-909cde087770e2c9e5e7
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  65.0434 25.5 193
  77.0414 13.8 104
  89.0409 7.6 57
  90.0477 3.3 25
  91.0564 64.4 488
  93.0593 2.3 17
  101.0382 3.4 25
  103.0548 2.1 15
  115.0542 6.7 50
  116.0493 2.7 20
  117.0578 7 53
  118.0652 9.7 73
  127.0547 4.3 32
  128.0493 9.3 70
  139.0542 6.5 49
  140.0503 6 45
  141.068 1.7 12
  150.0469 2.2 16
  151.0547 17.4 131
  152.0626 43.7 331
  153.0685 8.8 66
  154.0651 3.5 26
  163.054 1.4 10
  164.0602 2.6 19
  165.0701 17.1 129
  166.0656 10.8 81
  167.0733 22.4 169
  176.0622 5.9 44
  177.0623 8.1 61
  178.0662 31.1 235
  179.0735 41.1 311
  180.0811 131.8 999
  190.066 3 22
  191.0726 17.8 134
  192.0809 31.1 235
  193.0887 18.6 140
  194.0967 6.8 51
//