ACCESSION: MSBNK-BAFG-CSL2311094722
RECORD_TITLE: 10,11-Dihydrocarbamazepine; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 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$SPLASH: splash10-00bi-9600000000-3c957aa15f08f4127759
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  44.0194 1 93
  60.0034 0.5 46
  65.042 5.1 476
  73.0101 1.3 121
  74.018 10.7 999
  75.0252 6.8 634
  76.0208 0.6 56
  76.0333 3.4 317
  77.0406 6.1 569
  78.0477 0.8 74
  85.0085 1.1 102
  86.0163 3.4 317
  87.0249 2.4 224
  88.035 0.6 56
  89.0401 5 466
  91.0545 1.3 121
  97.0081 0.7 65
  98.0148 6.5 606
  99.0226 2.2 205
  100.0292 1.4 130
  101.0393 1.1 102
  102.0459 1.3 121
  109.007 0.6 56
  110.0155 1.3 121
  111.0237 1.1 102
  113.0377 1.8 168
  115.052 1 93
  122.0145 0.8 74
  125.0384 1.4 130
  126.0454 2.5 233
  127.0555 0.5 46
  137.0385 0.9 84
  138.0439 0.4 37
  139.054 1.2 112
  140.05 1 93
  149.0375 1.1 102
  150.046 6.7 625
  151.0518 2.1 196
  152.047 0.4 37
  152.0604 0.6 56
  161.0393 0.9 84
  162.0451 1.2 112
  163.0545 2.8 261
  164.0452 0.5 46
  164.0617 0.5 46
  174.0454 0.4 37
  175.0449 0.5 46
  176.0479 0.6 56
  177.0544 1 93
  178.0683 0.6 56
  188.051 0.5 46
  189.055 0.9 84
  190.064 0.7 65
//