ACCESSION: MSBNK-Athens_Univ-AU242502
RECORD_TITLE: N-isopropyl-N'-phenyl-p-phenylenediamine; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.04.05
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 2425

CH$NAME: N-isopropyl-N'-phenyl-p-phenylenediamine
CH$NAME: N-Isopropyl-N`-phenyl-p-phenylenediamine
CH$NAME: 1-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₈N₂
CH$EXACT_MASS: 226.1469986
CH$SMILES: CC(C)NC1=CC=C(NC2=CC=CC=C2)C=C1
CH$IUPAC: InChI=1S/C15H18N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h3-12,16-17H,1-2H3
CH$LINK: CAS 101-72-4
CH$LINK: CHEBI 63569
CH$LINK: PUBCHEM CID:7573
CH$LINK: INCHIKEY OUBMGJOQLXMSNT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7292
CH$LINK: COMPTOX DTXSID1025485

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 6.609 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$FOCUSED_ION: BASE_PEAK 227.1536
MS$FOCUSED_ION: PRECURSOR_M/Z 227.1543
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$SPLASH: splash10-004i-0290000000-7fe06dd4827155c1b607
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0798 C8H10N+ 1 120.0808 -8.08
  121.0829 C7[13]CH10N+ 1 121.0847 -14.65
  129.0686 C10H9+ 1 129.0699 -10.03
  178.0762 C14H10+ 1 178.0777 -8.35
  180.0794 C13H10N+ 1 180.0808 -7.51
  193.0999 C15H13+ 1 193.1012 -6.79
  194.0996 C14H12N+ 1 194.0964 16.11
  195.103 C14H13N+ 1 195.1043 -6.23
  210.1264 C15H16N+ 1 210.1277 -6.52
  211.1246 C14H15N2+ 1 211.123 7.67
  225.1369 C15H17N2+ 1 225.1386 -7.45
  227.1537 C15H19N2+ 1 227.1543 -2.66
  228.1567 C14[13]CH19N2+ 1 228.1582 -6.66
  229.16 C13[13]C2H19N2+ 1 229.1615 -6.71
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  120.0798 278212 173
  121.0829 22244 13
  129.0686 8452 5
  178.0762 33760 21
  180.0794 12720 7
  193.0999 50900 31
  194.0996 11304 7
  195.103 49148 30
  210.1264 37756 23
  211.1246 10308 6
  225.1369 13600 8
  227.1537 1604588 999
  228.1567 196540 122
  229.16 12356 7
//