MassBank Record: UF413701



 N-Isopropyl-N-phenyl-p-phenylenediamine; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF413701
RECORD_TITLE: N-Isopropyl-N-phenyl-p-phenylenediamine; LC-ESI-ITFT; MS2; CE: 55; 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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal) AC$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$SPLASH: splash10-00fr-0940000000-782fdd575b07faf7f45f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 80.0497 C5H6N+ 1 80.0495 3.4 81.0577 C5H7N+ 1 81.0573 4.42 103.0547 C8H7+ 1 103.0542 4.15 107.0728 C7H9N+ 1 107.073 -1.65 120.0812 C8H10N+ 1 120.0808 3.87 129.0705 C10H9+ 1 129.0699 4.53 143.0861 C11H11+ 1 143.0855 3.98 145.0893 C10H11N+ 1 145.0886 4.82 157.1019 C12H13+ 1 157.1012 4.55 165.0706 C13H9+ 1 165.0699 4.43 166.0778 C13H10+ 1 166.0777 0.88 178.0785 C14H10+ 1 178.0777 4.69 180.0816 C13H10N+ 1 180.0808 4.85 181.1018 C14H13+ 1 181.1012 3.68 182.0973 C13H12N+ 1 182.0964 4.65 183.1177 C14H15+ 1 183.1168 4.5 192.0943 C15H12+ 1 192.0934 4.91 193.1021 C15H13+ 1 193.1012 4.7 194.0974 C14H12N+ 1 194.0964 4.9 195.1051 C14H13N+ 1 195.1043 4.46 210.1287 C15H16N+ 1 210.1277 4.68 227.1552 C15H19N2+ 1 227.1543 4.21 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 80.0497 5642.7 3 81.0577 7653.6 4 103.0547 21625.9 11 107.0728 2853.2 1 120.0812 1845268.5 999 129.0705 45143.2 24 143.0861 8472.1 4 145.0893 4259.2 2 157.1019 5344.6 2 165.0706 5010 2 166.0778 2771.9 1 178.0785 162200.5 87 180.0816 67293.3 36 181.1018 6013.5 3 182.0973 17197.8 9 183.1177 10491.8 5 192.0943 5760.7 3 193.1021 212846.6 115 194.0974 43754.1 23 195.1051 269940.9 146 210.1287 125617.7 68 227.1552 1273757 689 //