ACCESSION: MSBNK-BAFG-CSL2311094721
RECORD_TITLE: 10,11-Dihydrocarbamazepine; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0ufr-3900000000-726e06baec8220653f85
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  44.0205 0.9 42
  65.0424 14.2 662
  66.0496 0.6 28
  73.0105 0.5 23
  74.018 5 233
  75.0259 7.3 340
  76.0331 2.3 107
  77.0409 13.6 634
  78.0493 1.4 65
  86.0181 1.1 51
  87.0252 2 93
  89.0403 10.3 480
  90.0461 1.2 56
  91.0556 8.6 401
  92.0513 0.5 23
  93.0594 0.5 23
  98.0166 1.8 84
  99.0224 2.4 112
  100.0311 1.2 56
  101.0391 5 233
  102.0465 3.4 158
  110.0147 0.7 32
  113.0387 3.7 172
  114.0424 0.9 42
  115.0537 3.9 182
  116.0504 0.9 42
  117.0571 1.5 70
  118.067 0.7 32
  123.0205 0.4 18
  124.0324 0.5 23
  125.0385 2.8 130
  126.0464 8.5 396
  127.0529 4.7 219
  128.0492 4.6 214
  129.0582 1 46
  137.0372 1.1 51
  138.0452 0.7 32
  139.0541 7.9 368
  140.049 5.7 266
  149.0385 1.5 70
  150.0462 14.1 658
  151.0539 21.4 999
  152.061 16.7 779
  152.0862 0.4 18
  153.0571 2.4 112
  154.065 0.4 18
  161.0371 0.5 23
  162.0459 1 46
  163.0547 8.3 387
  164.057 4.8 224
  165.0685 2.2 102
  166.0647 1.9 88
  167.0741 0.8 37
  174.0464 0.6 28
  175.0547 0.9 42
  176.0581 3.2 149
  177.057 6.7 312
  178.0649 10.1 471
  179.0722 2.4 112
  180.079 0.9 42
  188.0504 0.9 42
  189.0575 1.8 84
  190.0646 5.6 261
  191.0725 3.3 154
//