MassBank Record: EA021306



 DEET; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA021306
RECORD_TITLE: DEET; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [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 75 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$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$SPLASH: splash10-014i-3900000000-53c7c6316dce45b27287 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0385 C5H5+ 1 65.0386 -0.72 67.0544 C5H7+ 1 67.0542 2.44 72.0444 C3H6NO+ 1 72.0444 0.14 91.0543 C7H7+ 1 91.0542 0.48 93.0696 C7H9+ 1 93.0699 -2.54 100.0757 C5H10NO+ 1 100.0757 -0.3 109.0647 C7H9O+ 1 109.0648 -0.47 118.0654 C8H8N+ 1 118.0651 2.15 119.0492 C8H7O+ 1 119.0491 0.41 119.0605 C7H7N2+ 1 119.0604 0.72 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 65.0385 123722.9 19 67.0544 52133 8 72.0444 265854.3 42 91.0543 2612972.5 419 93.0696 28517.8 4 100.0757 103454.4 16 109.0647 309865 49 118.0654 76251.1 12 119.0492 6229649.7 999 119.0605 956036.7 153 //