ACCESSION: MSBNK-BAFG-CSL2311094714
RECORD_TITLE: 10,11-Dihydrocarbamazepine; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0ufr-9800000000-8376a9c93c79d5efbbe3
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  44.0209 0.8 73
  51.0287 9.7 889
  60.004 0.4 36
  64.0382 0.6 54
  65.0423 7.4 678
  73.0097 0.8 73
  74.0177 10.9 999
  74.0472 0.4 36
  75.0257 7 641
  76.0191 0.6 54
  76.0335 3.1 284
  77.0411 7.2 659
  78.0484 0.6 54
  85.0081 1.2 109
  86.0179 2.9 265
  87.0237 3.4 311
  88.0315 1 91
  89.0392 7.9 724
  90.0484 0.6 54
  91.0547 2.5 229
  98.0152 4.2 384
  99.0224 1.9 174
  100.0303 0.7 64
  101.0385 1.8 164
  102.046 2.7 247
  110.0157 0.9 82
  111.0237 1.3 119
  113.0373 3 274
  114.0333 0.5 45
  115.0535 1.7 155
  122.0149 0.9 82
  124.03 0.7 64
  125.0375 1.7 155
  126.0452 3.9 357
  127.0406 0.4 36
  127.0522 1.1 100
  128.0527 0.8 73
  137.0373 1.2 109
  138.0464 0.5 45
  139.0532 2.4 219
  140.0489 1.6 146
  149.0376 2.2 201
  150.0459 10.4 953
  151.0527 6.1 559
  152.0616 3.1 284
  161.0374 0.9 82
  162.0463 1.2 109
  163.0529 4.7 430
  164.0524 1.8 164
  165.0688 0.9 82
  174.0435 0.7 64
  175.044 1 91
  176.0495 0.7 64
  177.0574 1.5 137
  178.0659 1.5 137
  188.0494 0.9 82
  189.0559 1 91
  190.0631 1.5 137
  191.0761 0.8 73
//