MassBank Record: UF413702



 N-Isopropyl-N-phenyl-p-phenylenediamine; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF413702
RECORD_TITLE: N-Isopropyl-N-phenyl-p-phenylenediamine; LC-ESI-ITFT; MS2; CE: 80; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal) AC$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$SPLASH: splash10-00di-0900000000-9dec36970929c070c75f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0388 C6H5+ 1 77.0386 3.48 80.0498 C5H6N+ 1 80.0495 4.35 81.0577 C5H7N+ 1 81.0573 4.61 103.0546 C8H7+ 1 103.0542 4.08 107.0734 C7H9N+ 1 107.073 3.84 118.0655 C8H8N+ 1 118.0651 2.83 120.0812 C8H10N+ 1 120.0808 3.3 129.0704 C10H9+ 1 129.0699 3.7 143.0861 C11H11+ 1 143.0855 4.3 145.0886 C10H11N+ 1 145.0886 0.19 155.0861 C12H11+ 1 155.0855 3.51 165.0705 C13H9+ 1 165.0699 4.06 166.0785 C13H10+ 1 166.0777 4.74 168.0816 C12H10N+ 1 168.0808 4.74 178.0784 C14H10+ 1 178.0777 4.09 180.0814 C13H10N+ 1 180.0808 3.66 183.1177 C14H15+ 1 183.1168 4.5 193.1021 C15H13+ 1 193.1012 4.7 194.0972 C14H12N+ 1 194.0964 3.96 195.1051 C14H13N+ 1 195.1043 4.15 208.1128 C15H14N+ 1 208.1121 3.58 210.1286 C15H16N+ 1 210.1277 4.39 227.1553 C15H19N2+ 1 227.1543 4.41 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 77.0388 23222.3 8 80.0498 6894.9 2 81.0577 4159.9 1 103.0546 75539.2 28 107.0734 11881.1 4 118.0655 7796.6 2 120.0812 2642160.2 999 129.0704 33754.2 12 143.0861 7214.3 2 145.0886 4676.1 1 155.0861 22680 8 165.0705 13916.4 5 166.0785 9933 3 168.0816 8236 3 178.0784 266305.2 100 180.0814 347060.9 131 183.1177 2840.3 1 193.1021 56561.5 21 194.0972 216736.9 81 195.1051 166688.3 63 208.1128 17710 6 210.1286 12760.2 4 227.1553 32173.1 12 //