MassBank Record: EA021311



 DEET; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA021311
RECORD_TITLE: DEET; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 213

CH$NAME: DEET CH$NAME: N,N-Diethyl-m-toluamide CH$NAME: N,N-diethyl-3-methyl-benzamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H17NO CH$EXACT_MASS: 191.1305 CH$SMILES: c1(C(N(CC)CC)=O)cc(C)ccc1 CH$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: KEGG C10935 CH$LINK: PUBCHEM CID:4284 CH$LINK: INCHIKEY MMOXZBCLCQITDF-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4133
AC$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 60 % (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$CHROMATOGRAPHY: RETENTION_TIME 8.6 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 192.1386 MS$FOCUSED_ION: PRECURSOR_M/Z 192.1383 MS$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$SPLASH: splash10-014i-1900000000-31f8aee182e7dcf3c1f3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0385 C5H5+ 1 65.0386 -0.87 67.0542 C5H7+ 1 67.0542 -0.25 72.0444 C3H6NO+ 1 72.0444 0.27 72.0808 C4H10N+ 1 72.0808 0.48 77.0386 C6H5+ 1 77.0386 -0.09 91.0543 C7H7+ 1 91.0542 0.37 93.0702 C7H9+ 1 93.0699 3.26 100.0757 C5H10NO+ 1 100.0757 0.1 109.0648 C7H9O+ 1 109.0648 0.17 118.0651 C8H8N+ 1 118.0651 0.12 119.0492 C8H7O+ 1 119.0491 0.58 192.1384 C12H18NO+ 1 192.1383 0.57 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 65.0385 32563.2 5 67.0542 9211.2 1 72.0444 223646.5 39 72.0808 11839 2 77.0386 5959.5 1 91.0543 605224.1 106 93.0702 7166.6 1 100.0757 178095.8 31 109.0648 69627 12 118.0651 14910.9 2 119.0492 5686467.9 999 192.1384 705770.9 123 //