ACCESSION: MSBNK-Athens_Univ-AU242503
RECORD_TITLE: N-isopropyl-N'-phenyl-p-phenylenediamine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.04.05
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2425
CH$NAME: N-isopropyl-N'-phenyl-p-phenylenediamine
CH$NAME: N-Isopropyl-N`-phenyl-p-phenylenediamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H18N2
CH$EXACT_MASS: 226.1469986
CH$SMILES: CC(C)NC1=CC=C(NC2=CC=CC=C2)C=C1
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: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$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 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.574 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 227.1537
MS$FOCUSED_ION: PRECURSOR_M/Z 227.1543
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-00di-0910000000-99828e7f8e10db9af60b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
118.0642 C8H8N+ 1 118.0651 -8.18
119.0722 C8H9N+ 1 119.073 -6.56
120.08 C8H10N+ 1 120.0808 -6.06
121.0832 C7[13]CH10N+ 1 121.0847 -12.34
128.0614 C10H8+ 1 128.0621 -5.1
129.0688 C10H9+ 1 129.0699 -8.34
142.0767 C11H10+ 1 142.0777 -7.34
143.0842 C11H11+ 1 143.0855 -9.5
152.0608 C12H8+ 1 152.0621 -8.54
153.0683 C12H9+ 1 153.0699 -10.22
154.0761 C12H10+ 1 154.0777 -10.2
155.0841 C12H11+ 1 155.0855 -9.21
165.0686 C13H9+ 1 165.0699 -7.7
166.0754 C13H10+ 1 166.0777 -13.97
168.0911 C13H12+ 1 168.0934 -13.68
169.0994 C13H13+ 1 169.1012 -10.38
178.0766 C14H10+ 1 178.0777 -6.08
179.0806 C13[13]CH10+ 1 179.0816 -5.36
180.0798 C13H10N+ 1 180.0808 -5.21
181.0845 C12[13]CH10N+ 1 181.0847 -0.79
182.094 C13H12N+ 1 182.0964 -13.32
183.1159 C14H15+ 1 183.1168 -5.32
192.0919 C15H12+ 1 192.0934 -7.5
193.1 C15H13+ 1 193.1012 -5.97
194.0959 C14H12N+ 1 194.0964 -2.55
195.1031 C14H13N+ 1 195.1043 -5.87
196.1061 C13[13]CH13N+ 1 196.1082 -10.29
208.1113 C15H14N+ 1 208.1121 -3.83
209.1166 C15H15N+ 1 209.1199 -15.73
210.1266 C15H16N+ 1 210.1277 -5.48
211.1229 C14H15N2+ 1 211.123 -0.27
225.1374 C15H17N2+ 1 225.1386 -5.47
227.1537 C15H19N2+ 1 227.1543 -2.65
228.1567 C14[13]CH19N2+ 1 228.1582 -6.63
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
118.0642 4816 7
119.0722 5528 8
120.08 667460 999
121.0832 51404 76
128.0614 6984 10
129.0688 13456 20
142.0767 4444 6
143.0842 3948 5
152.0608 3468 5
153.0683 4224 6
154.0761 3520 5
155.0841 9824 14
165.0686 5004 7
166.0754 3548 5
168.0911 4508 6
169.0994 5152 7
178.0766 106000 158
179.0806 18132 27
180.0798 98356 147
181.0845 18104 27
182.094 7720 11
183.1159 3368 5
192.0919 5392 8
193.1 53400 79
194.0959 56196 84
195.1031 115236 172
196.1061 16824 25
208.1113 7872 11
209.1166 4780 7
210.1266 22204 33
211.1229 8484 12
225.1374 10728 16
227.1537 114448 171
228.1567 21380 31
//
