ACCESSION: MSBNK-Eawag-EA021307
RECORD_TITLE: DEET; LC-ESI-ITFT; MS2; CE: 90%; 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$LINK: CHEMSPIDER 4133
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00kf-9800000000-2b501045198b5f22a55e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0177 C3H3O+ 1 55.0178 -2.57
  65.0386 C5H5+ 1 65.0386 0.51
  67.0542 C5H7+ 1 67.0542 0.35
  72.0445 C3H6NO+ 1 72.0444 1.52
  77.0386 C6H5+ 1 77.0386 0.04
  91.0543 C7H7+ 1 91.0542 1.14
  93.07 C7H9+ 1 93.0699 1.54
  95.0489 C6H7O+ 1 95.0491 -2.43
  100.0756 C5H10NO+ 1 100.0757 -0.8
  109.0648 C7H9O+ 1 109.0648 0.26
  118.0652 C8H8N+ 1 118.0651 0.46
  119.0493 C8H7O+ 1 119.0491 1
  119.0605 C7H7N2+ 1 119.0604 1.05
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  55.0177 13659.8 3
  65.0386 204823.3 48
  67.0542 53423.4 12
  72.0445 156447 36
  77.0386 15199.7 3
  91.0543 4241729.7 999
  93.07 20044.6 4
  95.0489 25723.2 6
  100.0756 21779.6 5
  109.0648 375946.1 88
  118.0652 179038.7 42
  119.0493 2923570.1 688
  119.0605 1181809.5 278
//