ACCESSION: MSBNK-BAFG-CSL23111011711
RECORD_TITLE: 10,11-Dihydro-10,11-epoxycarbamazepine; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0fb9-0900000000-b6ca1300c36a914fe9f4
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  50.0149 1.6 12
  51.0232 5.4 43
  63.0225 3.7 29
  74.0149 3.6 28
  75.0229 10.9 86
  76.0313 1.9 15
  77.0389 23.7 188
  78.0456 1.7 13
  87.0237 1.5 11
  89.0387 9.6 76
  90.0465 1.4 11
  99.023 2.1 16
  100.0292 1.3 10
  101.0384 17.2 137
  102.0334 1.9 15
  102.0459 4.7 37
  113.0384 8.9 70
  114.046 2.8 22
  115.0543 11 87
  116.0492 2.5 19
  117.0576 1.7 13
  125.0382 6.1 48
  126.0462 17.3 137
  127.0538 26.1 208
  128.0497 25.2 200
  129.0524 3.4 27
  137.0395 1.3 10
  138.0478 1.5 11
  139.0541 28.6 228
  140.0497 25.2 200
  141.0579 3.2 25
  149.0398 2.1 16
  150.0465 23.2 184
  151.0544 78.4 625
  152.0617 125.3 999
  153.0591 22 175
  154.0648 6.6 52
  163.0556 8.5 67
  164.0566 9.2 73
  165.0646 8.1 64
  166.0655 20.1 160
  167.0729 9.3 74
  176.0504 3.6 28
  177.0578 22.8 181
  178.0655 97.5 777
  179.0729 68.8 548
  180.0808 65.4 521
  190.0649 6 47
  191.0714 6.1 48
//