ACCESSION: MSBNK-Eawag-EA019411
RECORD_TITLE: Carbamazepine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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 194

CH$NAME: Carbamazepine
CH$NAME: 5H-Dibenz[b,f]azepine-5-carboxamide
CH$NAME: 11-benzo[b][1]benzazepinecarboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₂N₂O
CH$EXACT_MASS: 236.0950
CH$SMILES: N1(c2c(cccc2)C=Cc2c1cccc2)C(N)=O
CH$IUPAC: InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
CH$LINK: CAS 298-46-4
CH$LINK: KEGG C06868
CH$LINK: PUBCHEM CID:2554
CH$LINK: INCHIKEY FFGPTBGBLSHEPO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2457
CH$LINK: COMPTOX DTXSID4022731

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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 7.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 237.1026
MS$FOCUSED_ION: PRECURSOR_M/Z 237.1022
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$SPLASH: splash10-0006-0900000000-7eb2855f73a1ed729181
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  167.0854 C13H11+ 1 167.0855 -0.94
  177.0698 C14H9+ 1 177.0699 -0.38
  179.0728 C13H9N+ 1 179.073 -1.12
  192.0807 C14H10N+ 1 192.0808 -0.55
  193.0885 C14H11N+ 1 193.0886 -0.47
  194.0964 C14H12N+ 1 194.0964 -0.24
  237.1012 C15H13N2O+ 1 237.1022 -4.38
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  167.0854 11640.1 9
  177.0698 9264.7 7
  179.0728 17277.7 13
  192.0807 332063 261
  193.0885 69916.6 55
  194.0964 1268107.1 999
  237.1012 9262.9 7
//