ACCESSION: MSBNK-BAFG-CSL2311108231
RECORD_TITLE: 10-Hydroxycarbamazepine; LC-ESI-QTOF; MS2; 40 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$NAME: 10-Hydroxycarbamazepine
CH$COMPOUND_CLASS: Metabolite; Pharmaceutical; Transformation_product
CH$FORMULA: C₁₅H₁₄N₂O₂
CH$EXACT_MASS: 254.1055
CH$SMILES: NC(N1c2c(CC(c3c1cccc3)O)cccc2)=O
CH$IUPAC: InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19)
CH$LINK: CAS 29331-92-8
CH$LINK: INCHIKEY BMPDWHIDQYTSHX-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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 7.19 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 255.1129
MS$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$SPLASH: splash10-0006-0900000000-0e955cd339a4963959e0
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  89.0411 1.6627 6
  91.0564 1.4552 5
  115.0554 1.0426 4
  116.0507 3.4354 13
  117.0582 2.3658 9
  128.0615 1.0808 4
  151.0556 4.3381 17
  152.0633 11.2893 44
  153.0595 1.2558 4
  164.0618 2.1123 8
  165.0711 29.4513 116
  166.0653 2.6324 10
  166.0777 2.5225 10
  167.0781 19.9581 79
  168.0829 1.2583 4
  176.0638 3.8083 15
  177.0654 5.3509 21
  178.0666 12.7248 50
  179.0741 55.9189 221
  190.066 7.6901 30
  191.074 26.7048 105
  192.082 100.6525 399
  193.0899 107.5684 426
  193.4888 2.4127 9
  194.0977 251.9021 999
  194.1492 1.3956 5
  220.0767 1.6617 6
  237.1032 13.7461 54
//