MassBank Record: SM879706



 DEET; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM879706
RECORD_TITLE: DEET; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8797

CH$NAME: DEET CH$NAME: N,N-diethyl-3-methylbenzamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H17NO CH$EXACT_MASS: 191.13101 CH$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$LINK: CHEMSPIDER 4133
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 10.164 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 192.138 MS$FOCUSED_ION: PRECURSOR_M/Z 192.1383 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-014l-0900000000-c6c359aa759070510456 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0387 C5H5+ 1 65.0386 1.21 67.0543 C5H7+ 1 67.0542 1.52 72.0444 C3H6NO+ 1 72.0444 0.67 72.0808 C4H10N+ 1 72.0808 0.76 91.0542 C7H7+ 1 91.0542 -0.26 95.0492 C6H7O+ 1 95.0491 0.68 100.0757 C5H10NO+ 1 100.0757 0.12 108.0569 C7H8O+ 1 108.057 -0.29 109.0648 C7H9O+ 1 109.0648 0.14 118.0651 C8H8N+ 1 118.0651 -0.02 119.0491 C8H7O+ 1 119.0491 0.03 123.0806 C8H11O+ 1 123.0804 0.93 192.1383 C12H18NO+ 1 192.1383 -0.15 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 65.0387 3110473.8 4 67.0543 1040276.6 1 72.0444 30714096 43 72.0808 3339059.5 4 91.0542 29608292 41 95.0492 889548.1 1 100.0757 38126728 53 108.0569 1241976.1 1 109.0648 28613950 40 118.0651 993342.6 1 119.0491 710356416 999 123.0806 794422.9 1 192.1383 571228096 803 //