ACCESSION: MSBNK-Athens_Univ-AU112004
RECORD_TITLE: Carbamazepine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.09.22
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 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: c1ccc2c(c1)C=Cc3ccccc3N2C(=O)N
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 7.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 237.1019
MS$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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.2

PK$SPLASH: splash10-0006-0900000000-484ce005b4ae5d01fc2a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.057 C8H7N+ 1 117.0573 -2.97
  151.0536 C12H7+ 1 151.0542 -4.27
  165.0694 C13H9+ 1 165.0699 -2.68
  166.0737 C12[13]CH9+ 1 166.0738 -0.33
  167.0728 C12H9N+ 1 167.073 -1.07
  167.0833 C13H11+ 1 167.0855 -13.22
  168.0785 C11[13]CH9N+ 1 168.0769 9.87
  176.0621 C14H8+ 1 176.0621 0.1
  177.0685 C14H9+ 1 177.0699 -7.95
  178.0648 C13H8N+ 1 178.0651 -1.97
  179.0726 C13H9N+ 1 179.073 -1.97
  180.0759 C12[13]CH9N+ 1 180.0769 -5.13
  190.065 C14H8N+ 1 190.0651 -0.84
  191.0727 C14H9N+ 1 191.073 -1.18
  192.0804 C14H10N+ 1 192.0808 -1.86
  193.0882 C14H11N+ 1 193.0886 -2.06
  194.0958 C14H12N+ 1 194.0964 -3.35
  195.1030 C14H13N+ 2 195.1043 -6.66
  196.1022 C12[13]C2H12N+ 1 196.1037 -7.57
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  117.057 1156 6
  151.0536 1076 5
  165.0694 37400 202
  166.0737 5360 28
  167.0728 9512 51
  167.0833 5040 27
  168.0785 1412 7
  176.0621 2312 12
  177.0685 3836 20
  178.0648 5996 32
  179.0726 71500 386
  180.0759 7068 38
  190.065 6036 32
  191.0727 27372 147
  192.0804 90700 490
  193.0882 181000 978
  194.0958 184776 999
  195.103 19484 105
  196.1022 1132 6
//