ACCESSION: MSBNK-BAFG-CSL2311106391
RECORD_TITLE: 2-Hydroxycarbamazepine; LC-ESI-QTOF; MS2; 140 V
DATE: 2023.11.10
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$NAME: 2-Hydroxycarbamazepine
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite
CH$FORMULA: C₁₅H₁₂N₂O₂
CH$EXACT_MASS: 252.0899
CH$SMILES: NC(=O)N1c2ccccc2C=Cc3cc(O)ccc13
CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19)
CH$LINK: CAS 68011-66-5
CH$LINK: INCHIKEY VPZIYMMSJFWLSP-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 7.476 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 253.0972
MS$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$SPLASH: splash10-0fg9-9600000000-16e3d740334587fc7182
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  44.0214 1.1 75
  60.0039 0.5 34
  64.0333 0.4 27
  65.0424 1.4 96
  73.0111 1.4 96
  74.0189 14.5 999
  74.045 0.8 55
  75.0257 10.1 695
  76.0329 3.3 227
  77.042 6.3 434
  78.0504 1 68
  85.01 2.8 192
  86.0173 7.3 502
  87.0246 6.6 454
  88.0215 1.4 96
  88.0324 0.4 27
  89.041 7.7 530
  98.0165 7.4 509
  99.0238 2.9 199
  100.0322 1.2 82
  101.0397 1.1 75
  102.0479 1.8 124
  109.0072 1.4 96
  110.0151 2.9 199
  111.0234 1.6 110
  113.039 3.9 268
  114.0337 1 68
  115.0547 0.8 55
  122.0147 1.2 82
  123.0099 0.4 27
  124.0291 0.4 27
  125.0389 1.3 89
  126.0456 3.3 227
  127.0556 0.5 34
  137.0384 2.4 165
  138.0462 1.4 96
  139.0539 1.8 124
  140.0497 1.2 82
  149.0396 1 68
  150.0471 7.7 530
  151.0552 3.8 261
  152.0592 2.6 179
  153.0575 0.7 48
  161.039 2 137
  162.0482 2.6 179
  163.0553 2.9 199
  164.0485 0.8 55
  175.0423 0.4 27
  176.05 1.1 75
  177.0591 1.3 89
  178.0652 0.7 48
  187.0405 0.7 48
  188.0494 1.1 75
//