MassBank Record: KW109303



 8-Chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]-diazepin-11-one; LC-ESI-ITFT; MS2; CE: 35 eV; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KW109303
RECORD_TITLE: 8-Chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]-diazepin-11-one; LC-ESI-ITFT; MS2; CE: 35 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 35 eV FT-MS II 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-0090000000-5930afe42b6e4f14c408 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 63.0678 C2H9NO+ 1 63.0679 -0.63 77.0262 C5H3N+ 1 77.026 2.09 147.0232 C12H3+ 1 147.0229 1.71 157.0511 C8H5N4+ 1 157.0509 1.65 200.0023 C12H5ClO+ 1 200.0023 -0.12 201.0538 C7H10ClN4O+ 2 201.0538 -0.04 209.0705 C13H9N2O+ 1 209.0709 -2.12 210.0782 C13H10N2O+ 1 210.0788 -2.61 228.0205 C13H7ClNO+ 1 228.0211 -2.52 245.0469 C13H10ClN2O+ 1 245.0476 -2.84 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 63.0678 17834.1 2 77.0262 19208.9 2 147.0232 22517.9 3 157.0511 14876.5 2 200.0023 20032.8 2 201.0538 18404 2 209.0705 981885 143 210.0782 2990027 438 228.0205 6818487 999 245.0469 249431.6 36 //

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