ACCESSION: MSBNK-Eawag-EA091606
RECORD_TITLE: Carbamazepine-10,11-epoxide; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 916

CH$NAME: Carbamazepine-10,11-epoxide
CH$NAME: 1a,10b-Dihydro-6H-dibenz(b,f)oxiren(d)azepine-6-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₂N₂O₂
CH$EXACT_MASS: 252.0899
CH$SMILES: NC(=O)N2c1ccccc1C4OC4c3ccccc23
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$LINK: KEGG C07496
CH$LINK: PUBCHEM CID:2555
CH$LINK: INCHIKEY ZRWWEEVEIOGMMT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2458
CH$LINK: COMPTOX DTXSID60891456

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 275.08
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0972
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-001i-0900000000-8b69c7ac8b048b7d3892
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  165.07 C13H9+ 1 165.0699 0.44
  167.0729 C12H9N+ 1 167.073 -0.24
  179.0726 C13H9N+ 1 179.073 -1.9
  180.0808 C13H10N+ 1 180.0808 0.41
  181.0889 C13H11N+ 1 181.0886 1.49
  182.0964 C13H12N+ 1 182.0964 -0.14
  192.0814 C14H10N+ 1 192.0808 3.35
  193.0884 C14H11N+ 1 193.0886 -0.94
  210.0916 C14H12NO+ 1 210.0913 1.09
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  165.07 12812.7 11
  167.0729 81363.2 75
  179.0726 6850 6
  180.0808 1071402.6 999
  181.0889 14851.5 13
  182.0964 210755.3 196
  192.0814 5331.6 4
  193.0884 14369.6 13
  210.0916 29796.7 27
//