ACCESSION: MSBNK-Eawag-EA019412
RECORD_TITLE: Carbamazepine; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0006-0900000000-8a4709b0e827021ff3f9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0541 C7H7+ 1 91.0542 -1.72
  116.0492 C8H6N+ 1 116.0495 -2.2
  152.0618 C12H8+ 1 152.0621 -1.52
  165.0696 C13H9+ 1 165.0699 -1.56
  166.0649 C12H8N+ 1 166.0651 -1.6
  166.077 C13H10+ 1 166.0777 -4.29
  167.0729 C12H9N+ 1 167.073 -0.24
  167.0854 C13H11+ 1 167.0855 -1.06
  177.0697 C14H9+ 1 177.0699 -1.11
  178.0648 C13H8N+ 1 178.0651 -1.83
  178.0779 C14H10+ 1 178.0777 1.34
  179.0728 C13H9N+ 1 179.073 -0.95
  190.0651 C14H8N+ 1 190.0651 -0.14
  191.0727 C14H9N+ 1 191.073 -1.1
  192.0806 C14H10N+ 1 192.0808 -0.65
  193.0884 C14H11N+ 1 193.0886 -0.88
  194.0963 C14H12N+ 1 194.0964 -0.44
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  91.0541 2897.5 3
  116.0492 6277.5 7
  152.0618 9042.6 11
  165.0696 40032.9 50
  166.0649 2479.1 3
  166.077 4676.4 5
  167.0729 11438.8 14
  167.0854 20563.6 25
  177.0697 15875.1 19
  178.0648 4529.3 5
  178.0779 5556.6 6
  179.0728 104851.5 132
  190.0651 5553.8 6
  191.0727 21418.6 26
  192.0806 261232.7 329
  193.0884 212620.6 267
  194.0963 793165 999
//