ACCESSION: MSBNK-Eawag-EA019406
RECORD_TITLE: Carbamazepine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 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$SPLASH: splash10-0006-0900000000-f27fb9d17b228cc328b8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0541 C7H7+ 1 91.0542 -1.5
  116.0495 C8H6N+ 1 116.0495 -0.13
  117.0575 C8H7N+ 1 117.0573 1.45
  152.0614 C12H8+ 1 152.0621 -4.29
  165.0698 C13H9+ 1 165.0699 -0.46
  166.0775 C13H10+ 1 166.0777 -1.09
  167.0726 C12H9N+ 1 167.073 -1.86
  167.0854 C13H11+ 1 167.0855 -0.52
  176.0625 C14H8+ 1 176.0621 2.38
  177.0695 C14H9+ 1 177.0699 -1.9
  178.0777 C14H10+ 1 178.0777 0.16
  179.0727 C13H9N+ 1 179.073 -1.23
  190.0651 C14H8N+ 1 190.0651 0.08
  191.0731 C14H9N+ 1 191.073 0.99
  192.0807 C14H10N+ 1 192.0808 -0.55
  193.0883 C14H11N+ 1 193.0886 -1.3
  194.0962 C14H12N+ 1 194.0964 -1.06
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  91.0541 8002.5 5
  116.0495 14477.9 10
  117.0575 6025.6 4
  152.0614 19995.5 14
  165.0698 73657.1 54
  166.0775 6218.2 4
  167.0726 21045.5 15
  167.0854 45833 34
  176.0625 4577.5 3
  177.0695 24197.4 17
  178.0777 9992.4 7
  179.0727 168957.5 125
  190.0651 14454.5 10
  191.0731 36650.6 27
  192.0807 461339.2 342
  193.0883 378619.3 281
  194.0962 1345124.5 999
//