ACCESSION: MSBNK-BAFG-CSL2311094727
RECORD_TITLE: 10,11-Dihydrocarbamazepine; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 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$SPLASH: splash10-0udi-3900000000-5b9ca5f9a28b8515fd9a
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  44.0201 0.4 12
  61.0268 0.5 15
  63.0551 0.4 12
  64.0359 0.7 21
  65.0434 17.2 540
  66.0491 0.7 21
  74.0178 2.7 84
  75.0265 6.6 207
  76.0333 1.8 56
  77.0419 14.1 442
  77.0659 0.5 15
  78.0489 1.4 43
  87.0241 1.4 43
  88.0336 0.6 18
  89.0404 12.4 389
  90.0475 1.8 56
  91.0558 15.6 490
  93.0584 0.9 28
  98.0168 1 31
  99.0235 1.4 43
  100.031 0.4 12
  101.0386 5.4 169
  102.0345 0.6 18
  102.0466 3.7 116
  113.0383 3.6 113
  114.0461 1.2 37
  115.054 5.8 182
  116.0503 1.1 34
  117.0569 2.1 65
  118.0652 1.5 47
  124.0326 0.6 18
  125.0387 3.2 100
  126.0461 8.1 254
  127.0537 6.8 213
  128.0506 7 219
  129.045 0.5 15
  129.0582 0.7 21
  137.0373 0.5 15
  138.0456 1 31
  139.0545 10.8 339
  140.0497 7.7 241
  141.0586 0.6 18
  149.0381 1 31
  150.0462 13 408
  151.0548 26.4 829
  152.0619 31.8 999
  153.0567 4.7 147
  154.065 0.5 15
  162.0466 1 31
  163.0539 6.9 216
  164.06 4.6 144
  165.0697 6.4 201
  166.0647 5 157
  167.074 1.6 50
  174.0485 0.8 25
  175.0524 1.9 59
  176.0597 4.5 141
  177.0579 7.6 238
  178.0656 19.5 612
  179.0728 7.4 232
  179.0921 0.6 18
  180.0812 3.9 122
  188.0522 0.4 12
  189.0569 1.6 50
  190.0652 6.8 213
  191.0738 8.6 270
  192.0804 1.4 43
  193.0881 0.6 18
//