ACCESSION: MSBNK-Athens_Univ-AU203808
RECORD_TITLE: Carbamazepine-10,11-epoxide; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 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: 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$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.482 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 271.11
MS$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: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-01q9-0970000000-8fd24897a5625363d0f6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  131.0496 C9H7O+ 1 131.0491 3.47
  133.0863 C9H11N+ 1 133.0886 -17.49
  180.0818 C13H10N+ 1 180.0808 5.79
  181.0848 C12[13]CH10N+ 1 181.0847 0.52
  182.097 C13H12N+ 1 182.0964 3.21
  183.0998 C12[13]CH12N+ 1 183.1003 -2.68
  192.0803 C14H10N+ 1 192.0808 -2.52
  208.0769 C14H10NO+ 1 208.0757 5.85
  209.0784 C13[13]CH10NO+ 1 209.0796 -5.7
  210.0929 C14H12NO+ 1 210.0913 7.53
  211.0961 C13[13]CH12NO+ 1 211.0952 4.13
  212.0976 C12[13]C2H12NO+ 1 212.0986 -4.49
  236.0718 C15H10NO2+ 1 236.0706 4.97
  237.0755 C14[13]CH10NO2+ 1 237.0745 4.3
  253.0974 C15H13N2O2+ 1 253.0972 1.05
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  131.0496 880 12
  133.0863 376 5
  180.0818 72068 999
  181.0848 11020 152
  182.097 13032 180
  183.0998 1568 21
  192.0803 836 11
  208.0769 4968 68
  209.0784 792 10
  210.0929 57940 803
  211.0961 7344 101
  212.0976 700 9
  236.0718 5240 72
  237.0755 844 11
  253.0974 1368 18
//