ACCESSION: MSBNK-BAFG-CSL23111011705
RECORD_TITLE: 10,11-Dihydro-10,11-epoxycarbamazepine; LC-ESI-QTOF; MS2; 80 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$NAME: 10,11-Dihydro-10,11-epoxycarbamazepine
CH$COMPOUND_CLASS: Metabolite
CH$FORMULA: C₁₅H₁₂N₂O₂
CH$EXACT_MASS: 252.0899
CH$SMILES: C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N
CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)
CH$LINK: CAS 36507-30-9
CH$LINK: INCHIKEY ZRWWEEVEIOGMMT-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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 7.593 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$SPLASH: splash10-0fc0-0900000000-0f23b98d9c615a25f6d0
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  51.0229 4.1 17
  75.0223 7 30
  77.0383 22.1 94
  89.0383 6.8 29
  101.0382 17.1 73
  102.0459 2.7 11
  113.038 4.5 19
  114.0462 3 12
  115.0541 11.6 49
  117.0568 2.6 11
  125.0384 4.4 18
  126.0455 11.1 47
  127.0538 28.9 123
  128.05 36.4 156
  139.0542 34.4 147
  140.05 22.5 96
  141.0579 4.5 19
  150.0463 19.1 81
  151.0542 90.6 388
  152.0618 198.3 850
  153.0623 28.6 122
  154.0653 10.4 44
  163.0546 8.7 37
  164.0601 9.9 42
  165.0692 13.3 57
  166.0649 42.2 180
  167.0731 39.5 169
  176.0513 3.1 13
  177.0578 27.1 116
  178.0654 135.3 580
  179.0729 143.9 616
  180.0807 233 999
  190.0637 5.9 25
  191.0732 14.4 61
  192.0804 3.9 16
//