ACCESSION: MSBNK-Eawag-EQ00398007
RECORD_TITLE: N,N-Diethyl-p-phenylenediamine; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3980
CH$NAME: N,N-Diethyl-p-phenylenediamine
CH$NAME: 4-N,4-N-diethylbenzene-1,4-diamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H16N2
CH$EXACT_MASS: 164.1313485
CH$SMILES: CCN(CC)C1=CC=C(C=C1)N
CH$IUPAC: InChI=1S/C10H16N2/c1-3-12(4-2)10-7-5-9(11)6-8-10/h5-8H,3-4,11H2,1-2H3
CH$LINK: CAS 93-05-0
CH$LINK: PUBCHEM CID:7120
CH$LINK: INCHIKEY QNGVNLMMEQUVQK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13839884
AC$INSTRUMENT: Q Exactive Plus
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 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.468 min
MS$FOCUSED_ION: BASE_PEAK 165.1385
MS$FOCUSED_ION: PRECURSOR_M/Z 165.1386
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 713184621.11
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-00dl-8900000000-6ce9afa9704a3c048b3d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.84
  65.0385 C5H5+ 1 65.0386 -0.95
  77.0385 C6H5+ 1 77.0386 -0.8
  80.0494 C5H6N+ 1 80.0495 -1.39
  92.0493 C6H6N+ 1 92.0495 -1.87
  93.0572 C6H7N+ 1 93.0573 -0.58
  94.065 C6H8N+ 1 94.0651 -0.85
  105.0446 C6H5N2+ 1 105.0447 -0.9
  107.0603 C6H7N2+ 1 107.0604 -0.92
  121.0759 C7H9N2+ 1 121.076 -0.98
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  53.0385 2111772.8 23
  65.0385 5742521.5 62
  77.0385 1209358.1 13
  80.0494 5860579.5 63
  92.0493 4550631 49
  93.0572 44587512 485
  94.065 39287452 428
  105.0446 1646063.9 17
  107.0603 16147230 175
  121.0759 91665600 999
//
