ACCESSION: MSBNK-BAFG-CSL2311094637
RECORD_TITLE: Dihydroxycarbazepine; LC-ESI-QTOF; MS2; 140 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$NAME: Dihydroxycarbazepine
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite
CH$FORMULA: C₁₅H₁₄N₂O₃
CH$EXACT_MASS: 270.1004
CH$SMILES: NC(=O)N1c2ccccc2C(O)C(O)c3ccccc13
CH$IUPAC: InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)
CH$LINK: CAS 35079-97-1
CH$LINK: INCHIKEY PRGQOPPDPVELEG-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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 6.663 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 271.1077
MS$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$SPLASH: splash10-0ufr-6900000000-a1c3c9df84a2024a29df
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  51.029 5.2 393
  65.0412 0.6 45
  73.0085 0.6 45
  74.0178 9.8 741
  75.025 9.1 688
  76.0315 3.3 249
  77.0405 6.7 507
  77.0721 0.4 30
  78.047 0.6 45
  85.0079 0.7 52
  86.0153 2.1 158
  87.024 2.8 211
  88.0313 0.8 60
  89.0397 3.4 257
  98.0153 5 378
  99.0225 2.8 211
  100.0169 0.4 30
  100.0307 1.2 90
  101.0375 2.2 166
  102.0459 3 227
  110.0142 1 75
  111.0213 1.2 90
  113.0376 3.1 234
  114.0336 0.7 52
  115.0526 0.6 45
  122.0142 0.8 60
  123.022 0.7 52
  125.038 3 227
  126.0456 5.9 446
  127.052 1.7 128
  128.0538 1 75
  129.0528 0.7 52
  137.0377 0.9 68
  138.0444 0.6 45
  139.0531 1.7 128
  140.0494 1.7 128
  149.037 1.6 121
  150.0451 13.2 999
  151.0523 9.5 718
  152.0609 5.4 408
  153.0572 0.8 60
  161.0359 0.8 60
  162.045 1.1 83
  163.0539 2.4 181
  164.0473 0.6 45
  165.0566 0.5 37
  175.0414 0.7 52
  176.0463 1.5 113
  177.0552 3.2 242
  178.0634 2.9 219
  179.071 0.6 45
  188.0475 0.5 37
  189.056 0.4 30
//