ACCESSION: MSBNK-Athens_Univ-AU242505
RECORD_TITLE: N-isopropyl-N'-phenyl-p-phenylenediamine; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 6.567 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$FOCUSED_ION: BASE_PEAK 227.1536
MS$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$SPLASH: splash10-00e9-0900000000-14f82048aa206a6e2f76
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0535 C9H7+ 1 115.0542 -6.29
  117.0565 C8H7N+ 1 117.0573 -6.46
  118.0639 C8H8N+ 1 118.0651 -10.06
  119.0718 C8H9N+ 1 119.073 -9.59
  120.08 C8H10N+ 1 120.0808 -6.84
  121.0832 C7[13]CH10N+ 1 121.0847 -11.89
  127.0528 C10H7+ 1 127.0542 -11.07
  128.061 C10H8+ 1 128.0621 -8.46
  129.0674 C10H9+ 1 129.0699 -18.86
  130.0642 C9H8N+ 1 130.0651 -7.23
  139.0531 C11H7+ 1 139.0542 -7.75
  140.0486 C10H6N+ 1 140.0495 -6.32
  141.0684 C11H9+ 1 141.0699 -10.42
  142.075 C11H10+ 1 142.0777 -19.05
  143.0713 C10H9N+ 1 143.073 -11.33
  144.079 C10H10N+ 1 144.0808 -12.62
  150.0446 C12H6+ 1 150.0464 -12.15
  151.0531 C12H7+ 1 151.0542 -7.35
  152.0607 C12H8+ 1 152.0621 -8.85
  153.0679 C12H9+ 1 153.0699 -12.86
  154.0715 C11[13]CH9+ 1 154.0738 -14.57
  155.0595 C10H7N2+ 1 155.0604 -5.83
  155.0835 C12H11+ 1 155.0855 -13.34
  156.0797 C11H10N+ 1 156.0808 -6.99
  163.0528 C13H7+ 1 163.0542 -8.72
  164.0587 C13H8+ 1 164.0621 -20.49
  165.0681 C13H9+ 1 165.0699 -10.61
  166.0746 C13H10+ 1 166.0777 -18.79
  167.072 C12H9N+ 1 167.073 -5.64
  167.0831 C13H11+ 1 167.0855 -14.34
  168.079 C12H10N+ 1 168.0808 -10.8
  169.0865 C12H11N+ 1 169.0886 -12.34
  170.0954 C12H12N+ 1 170.0964 -5.76
  176.0607 C14H8+ 1 176.0621 -7.59
  177.068 C14H9+ 1 177.0699 -10.68
  178.0764 C14H10+ 1 178.0777 -7.23
  179.0809 C13[13]CH10+ 1 179.0816 -4.18
  180.0796 C13H10N+ 1 180.0808 -6.7
  181.0829 C12[13]CH10N+ 1 181.0847 -9.86
  182.0944 C13H12N+ 1 182.0964 -11.1
  189.0688 C15H9+ 1 189.0699 -5.59
  190.0753 C15H10+ 1 190.0777 -12.56
  191.0835 C15H11+ 1 191.0855 -10.42
  192.081 C14H10N+ 1 192.0808 1.02
  193.0875 C14H11N+ 1 193.0886 -5.68
  194.0951 C14H12N+ 1 194.0964 -6.96
  195.0972 C13[13]CH12N+ 1 195.1003 -16.07
  196.0987 C13H12N2+ 1 196.0995 -3.97
  208.1108 C15H14N+ 1 208.1121 -6.08
  209.1068 C14H13N2+ 1 209.1073 -2.56
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  115.0535 1436 5
  117.0565 3196 13
  118.0639 10156 42
  119.0718 9568 39
  120.08 241072 999
  121.0832 22964 95
  127.0528 2568 10
  128.061 12008 49
  129.0674 3104 12
  130.0642 4756 19
  139.0531 2036 8
  140.0486 1284 5
  141.0684 4892 20
  142.075 1740 7
  143.0713 1628 6
  144.079 3424 14
  150.0446 1692 7
  151.0531 3088 12
  152.0607 39948 165
  153.0679 29368 121
  154.0715 4916 20
  155.0595 3856 15
  155.0835 1640 6
  156.0797 2904 12
  163.0528 5892 24
  164.0587 1360 5
  165.0681 16328 67
  166.0746 5140 21
  167.072 5464 22
  167.0831 8224 34
  168.079 3388 14
  169.0865 1224 5
  170.0954 1352 5
  176.0607 13012 53
  177.068 23040 95
  178.0764 51276 212
  179.0809 12620 52
  180.0796 120832 500
  181.0829 17284 71
  182.0944 1756 7
  189.0688 2424 10
  190.0753 1748 7
  191.0835 5128 21
  192.081 4020 16
  193.0875 31920 132
  194.0951 49032 203
  195.0972 11920 49
  196.0987 3096 12
  208.1108 2184 9
  209.1068 2424 10
//