ACCESSION: MSBNK-UFZ-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
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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$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
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