ACCESSION: MSBNK-Athens_Univ-AU242506
RECORD_TITLE: N-isopropyl-N'-phenyl-p-phenylenediamine; LC-ESI-QTOF; MS2; CE: Ramp 19.0-28.5 eV; R=35000; [M+H]+
DATE: 2019.04.08
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$NAME: 1-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H18N2
CH$EXACT_MASS: 226.14699858
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 19.0-28.5 eV
AC$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 6.560 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$FOCUSED_ION: BASE_PEAK 227.1539
MS$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: splash10-004i-0690000000-ca0f1b0a5d1bf5fcfab9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
103.0551 C8H7+ 1 103.0542 8.1
120.0808 C8H10N+ 1 120.0808 0
121.084 C7[13]CH10N+ 1 121.0847 -5.53
129.0694 C10H9+ 1 129.0699 -3.45
155.0843 C12H11+ 1 155.0855 -7.93
178.0769 C14H10+ 1 178.0777 -4.56
179.0809 C13[13]CH10+ 1 179.0816 -4.02
180.0798 C13H10N+ 1 180.0808 -5.21
181.0856 C12[13]CH10N+ 1 181.0847 5.08
193.1005 C15H13+ 1 193.1012 -3.38
194.0973 C14H12N+ 1 194.0964 4.45
195.1037 C14H13N+ 1 195.1043 -2.65
196.1066 C13[13]CH13N+ 1 196.1082 -7.77
208.1119 C15H14N+ 1 208.1121 -0.92
210.127 C15H16N+ 1 210.1277 -3.46
211.1257 C14H15N2+ 1 211.123 12.89
225.1383 C15H17N2+ 1 225.1386 -1.65
227.1542 C15H19N2+ 1 227.1543 -0.32
228.1574 C14[13]CH19N2+ 1 228.1582 -3.31
229.1614 C13[13]C2H19N2+ 1 229.1615 -0.43
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
103.0551 4344 6
120.0808 354652 531
121.084 28612 42
129.0694 9132 13
155.0843 3852 5
178.0769 46980 70
179.0809 6456 9
180.0798 34712 52
181.0856 6148 9
193.1005 49252 73
194.0973 17544 26
195.1037 64576 96
196.1066 8328 12
208.1119 4056 6
210.127 27792 41
211.1257 8028 12
225.1383 7536 11
227.1542 666072 999
228.1574 97260 145
229.1614 7304 10
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