ACCESSION: MSBNK-Athens_Univ-AU335305
RECORD_TITLE: DEET; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3353

CH$NAME: DEET
CH$NAME: N,N-diethyl-3-methylbenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₇NO
CH$EXACT_MASS: 191.1310142
CH$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 C10935
CH$LINK: PUBCHEM CID:4284
CH$LINK: INCHIKEY MMOXZBCLCQITDF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4133
CH$LINK: COMPTOX DTXSID2021995

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.236 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 192.1381
MS$FOCUSED_ION: PRECURSOR_M/Z 192.1383
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-014i-0900000000-9c084dd3349aef8e1697
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.0644 C8H8N+ 1 118.0651 -6.2
  119.0487 C8H7O+ 1 119.0491 -3.37
  130.0644 C9H8N+ 1 130.0651 -5.39
  148.076 C9H10NO+ 1 148.0757 1.85
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  118.0644 2528 999
  119.0487 1880 742
  130.0644 640 252
  148.076 436 172
//