ACCESSION: MSBNK-UFZ-WANA0227213166PH
RECORD_TITLE: DEET; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: DEET
CH$NAME: Diethyltoluamide
CH$NAME: N,N-diethyl-3-methylbenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₇NO
CH$EXACT_MASS: 191.131014164
CH$SMILES: CCN(CC)C(=O)C1=CC=CC(C)=C1
CH$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: CHEBI 7071
CH$LINK: KEGG D02379
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.011 min

MS$FOCUSED_ION: BASE_PEAK 192.1389
MS$FOCUSED_ION: PRECURSOR_M/Z 192.1383
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 76967968
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 3.11.2

PK$SPLASH: splash10-014i-2900000000-64b53332e5fb5001472a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0443 C3H6NO+ 1 72.0444 -1.38
  91.0542 C7H7+ 1 91.0542 0.19
  93.07 C7H9+ 1 93.0699 0.98
  100.0757 C5H10NO+ 1 100.0757 0.14
  108.0574 C7H8O+ 1 108.057 4.02
  109.0648 C7H9O+ 1 109.0648 0.41
  118.0653 C8H8N+ 1 118.0651 1.25
  119.0492 C8H7O+ 1 119.0491 0.26
  192.1384 C12H18NO+ 1 192.1383 0.55
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  72.0443 1883430.9 72
  91.0542 5754207 220
  93.07 73946.2 2
  100.0757 1190106.5 45
  108.0574 44140.3 1
  109.0648 1066443.2 40
  118.0653 171496.2 6
  119.0492 26044046 999
  192.1384 797398.3 30
//