MassBank Record: UF413704



 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: UF413704
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
PUBLICATION: 
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: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID 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$SPLASH: splash10-0z10000000-81f0e318a4b3719c8034 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 103.0546 C8H7+ 1 103.0542 3.71 118.0655 C8H8N+ 1 118.0651 3.22 120.0812 C8H10N+ 1 120.0808 3.17 129.0704 C10H9+ 1 129.0699 3.82 143.0858 C11H11+ 1 143.0855 1.84 155.0854 C12H11+ 1 155.0855 -1.01 157.1019 C12H13+ 1 157.1012 4.74 165.0707 C13H9+ 1 165.0699 4.71 168.0812 C12H10N+ 1 168.0808 2.65 178.0784 C14H10+ 1 178.0777 4.09 181.102 C14H13+ 1 181.1012 4.61 182.097 C13H12N+ 1 182.0964 3.31 183.1176 C14H15+ 1 183.1168 4.42 192.0928 C15H12+ 1 192.0934 -2.72 193.1019 C15H13+ 1 193.1012 3.91 194.0974 C14H12N+ 1 194.0964 4.9 195.105 C14H13N+ 1 195.1043 4.07 208.113 C15H14N+ 1 208.1121 4.61 210.1286 C15H16N+ 1 210.1277 4.1 227.155 C15H19N2+ 1 227.1543 3.07 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 103.0546 5121.7 1 118.0655 4134.1 1 120.0812 2943708 999 129.0704 25387.7 8 143.0858 7176.6 2 155.0854 4152 1 157.1019 6604.2 2 165.0707 4813.7 1 168.0812 4406 1 178.0784 171854.7 58 181.102 6956.1 2 182.097 26509.7 8 183.1176 9390.7 3 192.0928 4483.9 1 193.1019 380416.5 129 194.0974 6174.5 2 195.105 141314.1 47 208.113 26506 8 210.1286 168519.8 57 227.155 3667.5 1 //