MassBank Record: AU335304



 DEET; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU335304
RECORD_TITLE: DEET; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.12.09
AUTHORS: , Nikiforos Alygizakis, 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 3353

CH$NAME: DEET CH$NAME: N,N-diethyl-3-methylbenzamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H17NO CH$EXACT_MASS: 191.1310142 CH$SMILES: CCN(CC)C(=O)C1=CC(C)=CC=C1 CH$IUPAC: InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 CH$LINK: CAS 134-62-3 CH$LINK: CHEBI 7071 CH$LINK: KEGG C10935 CH$LINK: PUBCHEM CID:4284 CH$LINK: INCHIKEY MMOXZBCLCQITDF-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4133 CH$LINK: COMPTOX DTXSID2021995
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$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 8.0 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 192.1379 MS$FOCUSED_ION: PRECURSOR_M/Z 192.1383 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 2.0.3
PK$SPLASH: splash10-014i-0900000000-4e7d4be8f6085796f370 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 118.0645 C8H8N+ 1 118.0651 -4.92 119.0485 C8H7O+ 1 119.0491 -5.12 120.0513 C7[13]CH7O+ 1 120.0526 -10.83 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 118.0645 1852 212 119.0485 8708 999 120.0513 888 102 //