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MassBank Record: KW109304

8-Chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]-diazepin-11-one; LC-ESI-ITFT; MS2; CE: 65 eV; R=30000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KW109304
RECORD_TITLE: 8-Chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]-diazepin-11-one; LC-ESI-ITFT; MS2; CE: 65 eV; R=30000; [M+H]+
DATE: 2017.03.12
AUTHORS: Erik Emke, Andrea Brunner, KWR
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017 KWR watercycle research institute
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1093

CH$NAME: 8-Chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]-diazepin-11-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H9ClN2O
CH$EXACT_MASS: 244.0403
CH$SMILES: C1=CC(=CC(NC(=O)C2C=C3)=C1NC=2C=C3)Cl
CH$IUPAC: InChI=1S/C13H9ClN2O/c14-8-5-6-11-12(7-8)16-13(17)9-3-1-2-4-10(9)15-11/h1-7,15H,(H,16,17)
CH$LINK: CAS 50892-62-1
CH$LINK: PUBCHEM CID:3653116
CH$LINK: INCHIKEY YVWNDABPZGGQFE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2886733
CH$LINK: COMPTOX DTXSID10394689

AC$INSTRUMENT: Orbitrap Classic, Thermo Scientific
AC$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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 65 eV FT-MS
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.891 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid

MS$FOCUSED_ION: BASE_PEAK 245.047
MS$FOCUSED_ION: PRECURSOR_M/Z 245.0476
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.0

PK$SPLASH: splash10-004i-0090000000-7139d910c30648daf4d0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.9695 C3HClNO2+ 1 117.969 3.81
  180.0813 C13H10N+ 1 180.0808 3.16
  209.0706 C13H9N2O+ 1 209.0709 -1.83
  210.0783 C13H10N2O+ 1 210.0788 -2.39
  227.0363 C13H8ClN2+ 1 227.0371 -3.18
  228.0206 C13H7ClNO+ 1 228.0211 -2.19
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  117.9695 22080.9 3
  180.0813 23043.9 3
  209.0706 1003146.2 160
  210.0783 2799892.8 448
  227.0363 52601.8 8
  228.0206 6240611.5 999
//

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