ACCESSION: MSBNK-UFZ-UF417602
RECORD_TITLE: DEET; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4176

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: 191.1310
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 23.167 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 192.1387
MS$FOCUSED_ION: PRECURSOR_M/Z 192.1383
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-014l-5900000000-edcb7cd1a4cce35b37dd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0446 C3H6NO+ 1 72.0444 2.6
  91.0544 C7H7+ 1 91.0542 2.39
  100.076 C5H10NO+ 1 100.0757 3.14
  109.0651 C7H9O+ 1 109.0648 3.07
  118.0654 C8H8N+ 1 118.0651 2.63
  119.0494 C8H7O+ 1 119.0491 2.57
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  72.0446 411270.1 29
  91.0544 8503168 608
  100.076 173671.6 12
  109.0651 874172.6 62
  118.0654 339213.8 24
  119.0494 13959011 999
//