ACCESSION: MSBNK-BAFG-CSL2311094723
RECORD_TITLE: 10,11-Dihydrocarbamazepine; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0f9x-2900000000-020338272b10ff1c340d
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  65.043 25.7 465
  66.0498 1.1 19
  74.0192 0.7 12
  75.0252 2.2 39
  76.033 0.6 10
  77.0412 12.2 221
  78.0493 1.1 19
  89.0398 7.7 139
  90.0474 4 72
  91.0557 39.2 710
  92.0518 0.6 10
  93.0579 1.9 34
  101.0387 4.5 81
  102.0475 1.6 29
  103.0558 1.2 21
  113.0375 1.4 25
  114.0464 0.7 12
  115.0541 6.5 117
  116.0498 2.2 39
  117.0568 4.7 85
  118.0653 6.8 123
  125.0379 1.3 23
  126.0457 3.1 56
  127.0535 7.6 137
  128.0494 10.4 188
  129.0485 1 18
  130.0638 1.3 23
  138.0467 0.7 12
  139.0532 8.9 161
  140.0496 7.1 128
  141.0646 0.8 14
  149.0378 0.7 12
  150.0456 6.4 116
  151.0537 26.2 475
  152.0615 50.2 910
  153.0655 9.5 172
  154.0644 3.2 58
  163.0528 3 54
  164.0612 5.3 96
  165.0695 13.2 239
  166.0651 11.9 215
  167.0729 10.6 192
  175.0501 1 18
  176.0616 6.5 117
  177.0569 8.4 152
  178.0648 29.1 527
  179.0722 33 598
  180.0802 55.1 999
  190.0639 5.6 101
  191.0723 25.1 455
  192.0801 13.7 248
  193.0878 4.7 85
  194.0959 1.1 19
  201.0556 0.9 16
//