ACCESSION: MSBNK-BAFG-CSL23111011700
RECORD_TITLE: 10,11-Dihydro-10,11-epoxycarbamazepine; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0ufr-1900000000-0f401c6f731f29d3d2c1
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  50.0151 1.8 21
  51.0229 7.3 87
  62.0152 1.6 19
  63.0235 4.8 57
  65.0383 1.4 16
  74.0146 3.7 44
  75.0229 15.4 185
  76.0306 3.4 40
  77.0387 24.5 294
  78.0463 2.3 27
  86.0155 1.1 13
  87.0231 2.3 27
  88.0299 2.4 28
  89.0381 10.1 121
  90.0476 2.2 26
  91.0531 1 12
  98.0147 3 36
  99.0226 3.8 45
  100.0318 1.9 22
  101.0385 15.8 189
  102.0458 8.5 102
  113.0386 9.3 111
  114.033 0.8 9
  114.0459 2.4 28
  115.0539 7.3 87
  116.0489 1.9 22
  123.0238 0.9 10
  125.0386 5.5 66
  126.0461 20.8 250
  127.0538 17 204
  128.0502 16.5 198
  129.0449 2.8 33
  137.0376 2.1 25
  138.0464 2.5 30
  139.0542 21.8 262
  140.0492 18.2 218
  141.0562 1.3 15
  149.0393 3.4 40
  150.0461 33 396
  151.0543 68.5 823
  152.0617 83.1 999
  153.0573 12.7 152
  154.0652 2.6 31
  162.0454 1.5 18
  163.0541 10.2 122
  164.0525 6.3 75
  165.0636 2.7 32
  166.0656 8 96
  167.0725 1.7 20
  175.0387 0.9 10
  176.0497 2.8 33
  177.0584 20.8 250
  178.0654 59.5 715
  179.073 31.5 378
  180.0806 17.2 206
  189.0545 1.2 14
  190.0667 4.7 56
  191.0744 2.5 30
//