ACCESSION: MSBNK-BAFG-CSL2311106394
RECORD_TITLE: 2-Hydroxycarbamazepine; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-009j-9300000000-a59e9ec185c29edf26dd
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  52.0348 0.5 33
  60.0045 1 66
  65.0423 1 66
  73.0093 1.9 125
  74.0178 15.1 999
  75.0133 0.7 46
  75.0253 7.3 482
  76.0326 1.2 79
  77.0402 4.7 310
  85.009 4 264
  86.0167 7.4 489
  87.0241 4.9 324
  88.0187 0.9 59
  88.0319 1.1 72
  89.039 4.3 284
  97.0066 0.9 59
  98.0153 7.6 502
  99.01 0.8 52
  99.0222 2.9 191
  100.0282 0.7 46
  101.04 0.8 52
  102.0451 1.1 72
  109.0081 1.1 72
  110.0142 2.8 185
  111.0209 0.8 52
  113.0389 1.7 112
  114.0366 0.5 33
  122.0152 1.3 86
  123.0213 1 66
  124.0312 0.5 33
  125.039 0.9 59
  126.0443 1.6 105
  137.0374 1.2 79
  138.0418 0.8 52
  149.0361 0.7 46
  150.046 3.2 211
  151.054 1.6 105
  152.0605 1.1 72
  161.0372 1.1 72
  162.0469 1.2 79
  163.0527 1.1 72
  175.0425 0.6 39
  176.0483 0.7 46
  176.0581 0.4 26
  177.0582 0.4 26
  188.048 0.6 39
//