ACCESSION: MSBNK-BAFG-CSL2311094720
RECORD_TITLE: 10,11-Dihydrocarbamazepine; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0ufu-2900000000-de1cefd9eaa7aae602dc
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  51.0287 4 96
  65.0429 22.1 531
  66.0511 0.8 19
  74.0181 1.7 40
  75.026 4.9 117
  76.035 0.9 21
  77.0408 14.5 349
  78.0481 1.1 26
  87.0259 0.5 12
  88.0314 0.6 14
  89.04 11.5 276
  90.0476 2.8 67
  91.0559 24.1 580
  92.0504 0.5 12
  93.0593 1.3 31
  98.0156 0.4 9
  99.0236 1.1 26
  101.0393 5.2 125
  102.0472 2.9 69
  103.0534 0.8 19
  113.0385 2.4 57
  114.0455 1 24
  115.0547 6.4 154
  116.0477 0.9 21
  117.0574 3.5 84
  118.0649 3.1 74
  125.0385 1.8 43
  126.045 6.4 154
  127.0544 8.3 199
  128.0501 8.1 194
  129.057 0.7 16
  130.0642 1 24
  137.0393 0.7 16
  138.0458 0.9 21
  139.0545 10.3 247
  140.0488 8.4 202
  141.0612 1.2 28
  149.0396 1.6 38
  150.0461 11.3 272
  151.054 26.8 645
  152.0617 41.5 999
  152.1078 0.7 16
  153.0576 7.8 187
  154.0641 1.9 45
  162.0459 0.5 12
  163.0547 5.4 129
  164.0606 3.8 91
  165.069 7.8 187
  166.0648 7.8 187
  167.0718 4.5 108
  174.0469 0.6 14
  175.0532 1.1 26
  176.0605 5.8 139
  177.0569 8.6 207
  178.0653 28.3 681
  179.0724 21.3 512
  180.0806 16.1 387
  189.0572 1.1 26
  190.0641 6.8 163
  191.0727 16.1 387
  192.0799 4.9 117
  193.0885 1.4 33
  201.0544 0.4 9
//