ACCESSION: MSBNK-UFZ-UF413703
RECORD_TITLE: N-Isopropyl-N-phenyl-p-phenylenediamine; LC-ESI-ITFT; MS2; CE: 35; 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 4137

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$EXACT_MASS: 226.1470
CH$SMILES: CC(C)Nc1ccc(Nc2ccccc2)cc1
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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 12.896 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 227.1549
MS$FOCUSED_ION: PRECURSOR_M/Z 227.1543
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$SPLASH: splash10-004i-0490000000-ebcae1a7968f6f3a5a86
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0813 C8H10N+ 1 120.0808 4.32
  129.0704 C10H9+ 1 129.0699 4.29
  178.0785 C14H10+ 1 178.0777 4.69
  182.0973 C13H12N+ 1 182.0964 4.82
  183.1175 C14H15+ 1 183.1168 3.5
  193.1021 C15H13+ 1 193.1012 4.94
  227.1551 C15H19N2+ 1 227.1543 3.68
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  120.0813 1359197.2 379
  129.0704 9683.8 2
  178.0785 69332.9 19
  182.0973 8371.1 2
  183.1175 4358.2 1
  193.1021 160143.9 44
  227.1551 3576769 999
//