ACCESSION: MSBNK-Athens_Univ-AU112005
RECORD_TITLE: Carbamazepine; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$FOCUSED_ION: BASE_PEAK 237.1023
MS$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$SPLASH: splash10-0006-0900000000-a6992953eac16c120e74
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0566 C8H7N+ 1 117.0573 -5.64
  139.0534 C11H7+ 1 139.0542 -6.06
  140.0499 C10H6N+ 1 140.0495 3.15
  150.0455 C12H6+ 1 150.0464 -5.68
  151.0539 C12H7+ 1 151.0542 -2.2
  152.0614 C12H8+ 1 152.0621 -4.03
  153.0647 C11[13]CH8+ 1 153.066 -8.31
  163.0532 C13H7+ 1 163.0542 -6.05
  164.0613 C13H8+ 1 164.0621 -4.51
  165.0693 C13H9+ 1 165.0699 -3.22
  166.0724 C12[13]CH9+ 1 166.0738 -8.11
  167.0724 C12H9N+ 1 167.073 -3.15
  168.0768 C11[13]CH9N+ 1 168.0769 -0.61
  169.0641 C12H9O+ 1 169.0648 -3.99
  176.0615 C14H8+ 1 176.0621 -3.06
  177.057 C13H7N+ 1 177.0573 -1.59
  178.0645 C13H8N+ 1 178.0651 -3.24
  179.0724 C13H9N+ 1 179.073 -3.07
  180.0758 C12[13]CH9N+ 1 180.0769 -5.88
  190.0648 C14H8N+ 1 190.0651 -1.89
  191.0728 C14H9N+ 1 191.073 -0.98
  192.0803 C14H10N+ 1 192.0808 -2.3
  193.088 C14H11N+ 1 193.0886 -3.33
  194.0946 C14H12N+ 1 194.0964 -9.4
  195.099 C13[13]CH12N+ 1 195.1003 -6.59
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  117.0566 1516 8
  139.0534 1992 11
  140.0499 1332 7
  150.0455 996 5
  151.0539 2704 15
  152.0614 21120 119
  153.0647 2044 11
  163.0532 1580 8
  164.0613 4064 23
  165.0693 77152 437
  166.0724 7248 41
  167.0724 26968 152
  168.0768 2900 16
  169.0641 2232 12
  176.0615 3228 18
  177.057 6196 35
  178.0645 26072 147
  179.0724 76048 431
  180.0758 6436 36
  190.0648 15636 88
  191.0728 60536 343
  192.0803 110584 627
  193.088 176100 999
  194.0946 45380 257
  195.099 4340 24
//