MassBank Record: EA021313



 DEET; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA021313
RECORD_TITLE: DEET; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, 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$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$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$SPLASH: splash10-00kf-9800000000-03e78de19a2c02564209 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0178 C3H3O+ 1 55.0178 -0.38 65.0386 C5H5+ 1 65.0386 -0.25 67.0542 C5H7+ 1 67.0542 0.05 72.0444 C3H6NO+ 1 72.0444 0.14 72.0808 C4H10N+ 1 72.0808 0.34 77.0386 C6H5+ 1 77.0386 0.69 91.0543 C7H7+ 1 91.0542 0.7 93.0699 C7H9+ 1 93.0699 0.36 95.0491 C6H7O+ 1 95.0491 -0.01 100.0757 C5H10NO+ 1 100.0757 0.3 109.0648 C7H9O+ 1 109.0648 0.45 118.0652 C8H8N+ 1 118.0651 0.29 119.0492 C8H7O+ 1 119.0491 0.58 119.0604 C7H7N2+ 1 119.0604 0.38 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 55.0178 7084 3 65.0386 82154.4 35 67.0542 21661.2 9 72.0444 76450.4 33 72.0808 4952 2 77.0386 9355.4 4 91.0543 2287202.1 999 93.0699 14378.4 6 95.0491 7220.5 3 100.0757 10658.8 4 109.0648 180786.8 78 118.0652 87762.1 38 119.0492 1520878.4 664 119.0604 642889.2 280 //