ACCESSION: MSBNK-BAFG-CSL2311094624
RECORD_TITLE: Dihydroxycarbazepine; 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$NAME: Dihydroxycarbazepine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 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$SPLASH: splash10-0ufr-1900000000-3da0fb966930b8679c42
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  51.0287 2.8 88
  65.0418 0.5 15
  73.0115 0.7 22
  74.0175 3.5 111
  75.0248 7.9 250
  76.0315 1 31
  76.0401 0.4 12
  77.041 12.5 396
  78.0488 1.1 34
  86.0161 0.6 19
  87.0235 1.1 34
  88.0328 1.1 34
  89.0397 4.1 130
  90.0485 1 31
  91.0507 0.5 15
  98.0145 1.1 34
  99.0221 1.8 57
  100.0308 0.6 19
  101.0391 5.9 187
  102.0325 1.2 38
  102.0465 2.8 88
  111.0244 0.5 15
  113.0382 3.9 123
  114.0458 1 31
  115.054 3.7 117
  116.0488 0.6 19
  117.0599 0.6 19
  123.0231 0.5 15
  125.0384 3 95
  126.0455 10.2 323
  127.0534 6 190
  128.0482 5.8 183
  129.0543 0.9 28
  137.0377 1.3 41
  138.0466 0.9 28
  139.0538 8.8 279
  140.049 7.2 228
  141.0577 0.4 12
  149.0376 1.5 47
  150.0459 15.7 497
  151.0537 30.3 960
  152.0611 31.5 999
  153.0566 4.5 142
  154.0672 1.2 38
  162.0463 0.9 28
  163.0538 4.3 136
  164.0472 2.8 88
  165.068 0.9 28
  166.0632 2.4 76
  167.074 0.6 19
  175.043 0.6 19
  176.0497 1.9 60
  177.0569 8.9 282
  177.0945 0.4 12
  178.0644 24.5 777
  179.0727 12.6 399
  180.0803 4 126
  188.046 0.6 19
  189.0533 0.8 25
  190.0639 2.1 66
  191.0741 1.4 44
//