ACCESSION: MSBNK-Athens_Univ-AU112006
RECORD_TITLE: Carbamazepine; LC-ESI-QTOF; MS2; CE: Ramp 19.3-29.0 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1120

CH$NAME: Carbamazepine
CH$NAME: benzo[b][1]benzazepine-11-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₂N₂O
CH$EXACT_MASS: 236.0949630
CH$SMILES: NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12
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$LINK: CHEBI 3387
CH$LINK: KEGG C06868
CH$LINK: PUBCHEM CID:2554
CH$LINK: INCHIKEY FFGPTBGBLSHEPO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2457
CH$LINK: COMPTOX DTXSID4022731

AC$INSTRUMENT: Bruker maXis Impact
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 19.3-29.0 eV
AC$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 7.504 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$FOCUSED_ION: BASE_PEAK 237.1025
MS$FOCUSED_ION: PRECURSOR_M/Z 237.1022
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0006-0910000000-3c1c311102f09cdbc413
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  165.0687 C13H9+ 1 165.0699 -6.9
  167.0843 C13H11+ 1 167.0855 -7.53
  179.0721 C13H9N+ 1 179.073 -4.7
  191.0718 C14H9N+ 1 191.073 -5.85
  192.0802 C14H10N+ 1 192.0808 -2.9
  193.0867 C14H11N+ 1 193.0886 -9.84
  194.0963 C14H12N+ 1 194.0964 -0.83
  195.0991 C13[13]CH12N+ 1 195.1003 -6.24
  196.1021 C12[13]C2H12N+ 1 196.1037 -7.87
  220.075 C15H10NO+ 1 220.0757 -3.05
  237.102 C15H13N2O+ 1 237.1022 -0.98
  238.1052 C14[13]CH13N2O+ 1 238.1061 -4.03
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  165.0687 12644 10
  167.0843 12372 9
  179.0721 31088 24
  191.0718 9232 7
  192.0802 372548 297
  193.0867 155208 124
  194.0963 1249660 999
  195.0991 251296 200
  196.1021 14496 11
  220.075 18612 14
  237.102 334476 267
  238.1052 54736 43
//