ACCESSION: MSBNK-Athens_Univ-AU203802
RECORD_TITLE: Carbamazepine-10,11-epoxide; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.05
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2038

CH$NAME: Carbamazepine-10,11-epoxide
CH$NAME: Carbamazepine epoxide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₂N₂O₂
CH$EXACT_MASS: 252.0898776
CH$SMILES: NC(=O)N1C2=C(C=CC=C2)C2OC2C2=C1C=CC=C2
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$LINK: CHEBI 3388
CH$LINK: KEGG C07496
CH$LINK: PUBCHEM CID:2555
CH$LINK: INCHIKEY ZRWWEEVEIOGMMT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2458
CH$LINK: COMPTOX DTXSID60891456

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.9 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 253.097
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0972
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-01q9-0960000000-baaab3735118a6815d95
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  167.0715 C12H9N+ 1 167.073 -8.48
  180.08 C13H10N+ 1 180.0808 -4.3
  181.0829 C12[13]CH10N+ 1 181.084 -6.07
  182.0953 C13H12N+ 1 182.0964 -6.03
  183.0987 C8H13N3O2+ 1 183.1002 -8.48
  192.0795 C14H10N+ 1 192.0808 -6.57
  208.075 C14H10NO+ 1 208.0757 -3.45
  209.0781 C9H11N3O3+ 2 209.0795 -6.67
  210.0908 C14H12NO+ 1 210.0913 -2.65
  211.0943 C13[13]CH12NO+ 1 211.0946 -1.42
  212.0974 C12[13]C2H12NO+ 1 212.0986 -5.54
  236.07 C15H10NO2+ 1 236.0706 -2.77
  237.0734 C14[13]CH10NO2+ 1 237.0738 -1.69
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  167.0715 2568 5
  180.08 481332 999
  181.0829 78244 162
  182.0953 112820 234
  183.0987 13300 27
  192.0795 3856 8
  208.075 21412 44
  209.0781 3176 6
  210.0908 421400 874
  211.0943 45668 94
  212.0974 2984 6
  236.07 20112 41
  237.0734 3732 7
//