ACCESSION: MSBNK-BAFG-CSL2311094628
RECORD_TITLE: Dihydroxycarbazepine; 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$NAME: Dihydroxycarbazepine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 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$SPLASH: splash10-0ufr-2900000000-2b3406674829a6529d3c
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  51.029 4.4 199
  65.0425 0.8 36
  74.018 4.6 208
  75.0256 8.5 385
  76.0329 1.6 72
  77.041 13.4 608
  78.0474 1.3 59
  86.0165 1.3 59
  87.0241 2.1 95
  89.0395 5.2 236
  90.046 0.9 40
  98.0161 2.4 108
  99.0232 2.7 122
  100.0296 1.2 54
  101.0385 4.9 222
  102.0447 2.9 131
  111.0217 0.4 18
  113.0381 4.5 204
  114.0441 0.9 40
  115.0544 2.5 113
  125.0382 3.2 145
  126.0467 9.2 417
  127.0416 2 90
  127.0531 3.7 168
  128.0493 2.7 122
  129.0474 0.9 40
  137.0376 1 45
  138.0482 0.8 36
  139.0532 6.4 290
  140.0488 5.5 249
  149.0374 1.6 72
  150.0459 16.1 731
  151.0537 22 999
  152.0608 19.4 880
  152.099 0.6 27
  153.0583 2.4 108
  154.0641 0.6 27
  162.0442 0.5 22
  163.0539 3.8 172
  164.0485 1.1 49
  166.0622 1.3 59
  175.0399 0.6 27
  176.0507 1.7 77
  177.057 7.3 331
  178.0644 13.7 622
  179.0713 4.3 195
  180.0783 1.3 59
  188.0497 0.7 31
  189.055 1 45
  190.0644 1.5 68
//