ACCESSION: MSBNK-BAFG-CSL2311094725
RECORD_TITLE: 10,11-Dihydrocarbamazepine; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0ufr-5900000000-8a4c7dd9abdc3be8ba1a
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  44.0197 0.8 55
  63.0597 0.4 27
  64.0348 0.4 27
  65.0433 11.1 764
  66.0516 0.7 48
  73.0104 0.9 62
  74.018 7.7 530
  74.04 0.5 34
  75.0256 9.1 626
  76.0204 0.4 27
  76.0331 2.8 192
  77.0411 10 688
  77.0669 0.6 41
  78.0478 1.6 110
  85.0114 0.7 48
  86.0164 1.5 103
  87.0242 2.5 172
  88.0324 0.7 48
  89.0401 10.2 702
  90.0484 1.2 82
  91.0555 5.3 365
  98.0161 3.3 227
  99.0235 2.1 144
  100.0302 0.9 62
  101.0389 2.8 192
  102.0463 2.5 172
  110.0147 1 68
  111.0239 0.7 48
  113.0374 4.9 337
  114.0333 0.6 41
  114.0473 0.7 48
  115.0536 2.6 179
  116.0522 0.7 48
  117.0565 0.8 55
  122.0156 0.9 62
  123.023 0.5 34
  124.03 0.4 27
  125.0395 3 206
  126.0463 7 482
  127.0407 0.4 27
  127.0532 2.4 165
  128.0533 1.9 130
  137.0368 1.5 103
  138.0464 1.3 89
  139.054 4.2 289
  140.0487 3.2 220
  141.0598 0.5 34
  149.0384 2 137
  150.0463 14.5 999
  151.0545 13.1 902
  152.0617 7.6 523
  153.0568 1.5 103
  161.0373 0.5 34
  162.0447 1.5 103
  163.054 6.4 440
  164.0569 2.7 186
  165.069 1.2 82
  166.0669 0.9 62
  174.0445 1.1 75
  175.0486 0.9 62
  176.0557 1.7 117
  177.0571 3.3 227
  178.065 5 344
  179.0722 0.9 62
  188.0481 1.4 96
  189.0569 2 137
  190.0669 2.5 172
  191.0724 1.6 110
//