ACCESSION: MSBNK-Eawag-EA021311
RECORD_TITLE: DEET; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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$LINK: CHEMSPIDER 4133
CH$LINK: COMPTOX DTXSID2021995

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
//