ACCESSION: MSBNK-Eawag-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$LINK: CHEMSPIDER 4133
CH$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 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
//