ACCESSION: MSBNK-Eawag-EQ00398001
RECORD_TITLE: N,N-Diethyl-p-phenylenediamine; LC-ESI-QFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-00kr-0900000000-4f524fd38a61122b7432
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0756 C7H9N2+ 1 121.076 -3.56
  136.0994 C8H12N2+ 1 136.0995 -0.6
  165.1385 C10H17N2+ 1 165.1386 -1
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  121.0756 2968423 13
  136.0994 213727872 999
  165.1385 107597520 502
//