ACCESSION: MSBNK-Athens_Univ-AU242504
RECORD_TITLE: N-isopropyl-N'-phenyl-p-phenylenediamine; LC-ESI-QTOF; MS2; CE: 40 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$NAME: 1-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₈N₂
CH$EXACT_MASS: 226.1469986
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 6.590 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$FOCUSED_ION: BASE_PEAK 227.154
MS$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$SPLASH: splash10-00di-0900000000-9a4b9a15c5cf496fd81d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0571 C8H7N+ 1 117.0573 -1.69
  118.0642 C8H8N+ 1 118.0651 -7.79
  119.0723 C8H9N+ 1 119.073 -5.57
  120.0801 C8H10N+ 1 120.0808 -5.61
  121.0831 C7[13]CH10N+ 1 121.0847 -12.68
  128.0611 C10H8+ 1 128.0621 -7.62
  129.0684 C10H9+ 1 129.0699 -11.76
  130.064 C9H8N+ 1 130.0651 -8.88
  141.0687 C11H9+ 1 141.0699 -8.07
  142.0766 C11H10+ 1 142.0777 -7.69
  144.0794 C10H10N+ 1 144.0808 -9.46
  152.061 C12H8+ 1 152.0621 -6.98
  153.0684 C12H9+ 1 153.0699 -9.69
  154.0749 C12H10+ 1 154.0777 -18.02
  155.0591 C10H7N2+ 1 155.0604 -7.95
  155.0845 C12H11+ 1 155.0855 -6.65
  156.08 C11H10N+ 1 156.0808 -5.14
  165.0686 C13H9+ 1 165.0699 -7.53
  167.072 C12H9N+ 1 167.073 -5.69
  167.0837 C13H11+ 1 167.0855 -10.8
  168.0795 C12H10N+ 1 168.0808 -7.71
  168.0909 C13H12+ 1 168.0934 -14.7
  170.0947 C12H12N+ 1 170.0964 -10.13
  176.0605 C14H8+ 1 176.0621 -9.01
  177.0686 C14H9+ 1 177.0699 -7.08
  178.0766 C14H10+ 1 178.0777 -6.27
  179.0813 C13[13]CH10+ 1 179.0816 -1.74
  180.0798 C13H10N+ 1 180.0808 -5.68
  181.0835 C12[13]CH10N+ 1 181.0847 -6.68
  182.0928 C13H12N+ 1 182.0964 -19.68
  191.0843 C15H11+ 1 191.0855 -6.34
  192.0918 C15H12+ 1 192.0934 -7.91
  193.0878 C14H11N+ 1 193.0886 -3.95
  194.0957 C14H12N+ 1 194.0964 -3.77
  195.1018 C14H13N+ 1 195.1043 -12.67
  196.1037 C13[13]CH13N+ 1 196.1082 -22.89
  208.111 C15H14N+ 1 208.1121 -4.98
  210.1156 C14H14N2+ 1 210.1151 2.15
  210.1246 C15H16N+ 1 210.1277 -14.95
  211.1217 C14H15N2+ 1 211.123 -5.87
  225.138 C15H17N2+ 1 225.1386 -2.75
  227.1537 C15H19N2+ 1 227.1543 -2.52
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  117.0571 2364 5
  118.0642 6916 15
  119.0723 7748 16
  120.0801 456564 999
  121.0831 40064 87
  128.0611 9596 20
  129.0684 6360 13
  130.064 4172 9
  141.0687 4240 9
  142.0766 2880 6
  144.0794 2944 6
  152.061 14872 32
  153.0684 12620 27
  154.0749 3996 8
  155.0591 2800 6
  155.0845 5668 12
  156.08 2992 6
  165.0686 10096 22
  167.072 5096 11
  167.0837 5016 10
  168.0795 3048 6
  168.0909 3308 7
  170.0947 3092 6
  176.0605 4260 9
  177.0686 9924 21
  178.0766 91352 199
  179.0813 18688 40
  180.0798 155560 340
  181.0835 24312 53
  182.0928 2772 6
  191.0843 4440 9
  192.0918 6148 13
  193.0878 14756 32
  194.0957 81524 178
  195.1018 33664 73
  196.1037 6348 13
  208.111 5768 12
  210.1156 2764 6
  210.1246 2372 5
  211.1217 4324 9
  225.138 3668 8
  227.1537 2884 6
//