ACCESSION: MSBNK-ACES_SU-AS000172
RECORD_TITLE: DEET; LC-ESI-QFT; MS2; CE: Ramp 20%-70% (nominal); R=30000; [M+H]+
DATE: 2022.08.15
AUTHORS: ACESx, Jonathan W. Martin Group
LICENSE: CC BY
COPYRIGHT: Stockholm University, ACESx, Jonathan W. Martin Group (C) 2022
COMMENT: CONFIDENCE Standard Compound (Level 1)

CH$NAME: DEET
CH$NAME: N,N-diethyl-3-methylbenzamide
CH$COMPOUND_CLASS: Pesticides; Insect Repellents; Carboxylic Acids; Benzoates; Benzamides
CH$FORMULA: C₁₂H₁₇NO
CH$EXACT_MASS: 191.1310
CH$SMILES: O=C(C1=CC=CC(=C1)C)N(CC)CC
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

AC$INSTRUMENT: QExactive Orbitrap HF-X (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20%-70% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME Waters; Acquity UPLC BEH C18, 2.1 x 100 mm, 1.7 um, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 98/2 at 4.2 min, 0/100 at 22 min, 0/100 at 25 min, 98/2 at 25.1 min, 98/2 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.45mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.648200
AC$CHROMATOGRAPHY: UOA_RTI 551.2400
AC$CHROMATOGRAPHY: SOLVENT A 1 mM ammonium fluoride in water
AC$CHROMATOGRAPHY: SOLVENT B MeOH
AC$CHROMATOGRAPHY: COMMENT Coupled to online-solid-phase-extraction with Oasis® HLB (80 Å, 15 um, 2.1 x 20 mm, Waters) with a flow gradient of 98/2 at 0 min, 98/2 at 2.2 min, 0/0 at 4.2 min, 98/5 at 25.1 min, 98/2 at 30 with a flow rate of 0.5 mL/min

MS$FOCUSED_ION: BASE_PEAK NA
MS$FOCUSED_ION: PRECURSOR_M/Z NA
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-00kf-1900000000-a46b08698c72b7d50e45
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  55.01813 9750784 7
  65.03871 51794944 35
  67.05444 25438976 17
  72.0444 124235776 85
  91.05433 286804224 196
  100.07572 53259776 36
  109.06476 186885120 127
  118.06549 9628416 7
  119.04898 1256168960 857
  119.06049 146103552 100
  160.04999 16447744 11
  192.07693 10000640 7
  192.1384 1464371456 999
//