ACCESSION: MSBNK-Athens_Univ-AU335306
RECORD_TITLE: DEET; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 8.243 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$FOCUSED_ION: BASE_PEAK 192.1377
MS$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$SPLASH: splash10-014l-1900000000-513c83cc50a3f8a7d81c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0379 C5H5+ 1 65.0386 -10.09
  67.0537 C5H7+ 1 67.0542 -7.7
  72.0439 C3H6NO+ 1 72.0444 -6.52
  72.0801 C4H10N+ 1 72.0808 -9.13
  91.0548 C7H7+ 1 91.0542 5.76
  92.0576 C6[13]CH7+ 1 92.0581 -5.7
  100.0765 C5H10NO+ 1 100.0757 7.97
  109.0666 C7H9O+ 1 109.0648 16.65
  118.0648 C8H8N+ 1 118.0651 -2.45
  119.0499 C8H7O+ 1 119.0491 6.56
  120.053 C7[13]CH7O+ 1 120.053 -0.15
  192.1377 C12H18NO+ 1 192.1383 -3.26
  193.141 C11[13]CH18NO+ 1 193.1422 -6.4
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  65.0379 8240 11
  67.0537 4744 6
  72.0439 105844 146
  72.0801 6100 8
  91.0548 88512 122
  92.0576 6972 9
  100.0765 68192 94
  109.0666 52860 73
  118.0648 5432 7
  119.0499 720420 999
  120.053 52152 72
  192.1377 350824 486
  193.141 33228 46
//