ACCESSION: MSBNK-Athens_Univ-AU203810
RECORD_TITLE: Carbamazepine-10,11-epoxide; LC-ESI-QTOF; MS2; HILIC; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$FOCUSED_ION: BASE_PEAK 271.1099
MS$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$SPLASH: splash10-001i-0900000000-33d51ab5d54a9631d72d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  152.0631 C12H8+ 1 152.0621 6.63
  153.0694 C12H9+ 2 153.0699 -3.41
  165.0714 C13H9+ 1 165.0699 9.27
  167.0735 C12H9N+ 1 167.073 3.21
  168.0774 C11[13]CH9N+ 1 168.0769 3.27
  178.0651 C13H8N+ 1 178.0651 0
  179.0745 C13H9N+ 1 179.073 8.69
  180.0819 C13H10N+ 1 180.0808 6.48
  181.0852 C12[13]CH10N+ 1 181.0847 3.13
  182.0975 C13H12N+ 1 182.0964 6.06
  183.1003 C12[13]CH12N+ 1 183.1003 -0.21
  192.0816 C14H10N+ 1 192.0808 4.46
  193.0896 C14H11N+ 1 193.0886 5.36
  210.0919 C14H12NO+ 1 210.0913 2.46
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  152.0631 2736 24
  153.0694 768 6
  165.0714 2044 18
  167.0735 11272 99
  168.0774 1940 17
  178.0651 1376 12
  179.0745 3556 31
  180.0819 112948 999
  181.0852 16676 147
  182.0975 15448 136
  183.1003 2200 19
  192.0816 660 5
  193.0896 2096 18
  210.0919 2240 19
//