ACCESSION: MSBNK-EPA-ENTACT_AGILENT000175
RECORD_TITLE: N-(1-Methylheptyl)-N'-phenyl-1,4-benzenediamine; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: N-(1-Methylheptyl)-N'-phenyl-1,4-benzenediamine
CH$NAME: DTXSID0027771
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₂₈N₂
CH$EXACT_MASS: 296.225248908
CH$SMILES: CCCCCCC(C)NC1C=CC(=CC=1)NC1C=CC=CC=1
CH$IUPAC: InChI=1S/C20H28N2/c1-3-4-5-7-10-17(2)21-19-13-15-20(16-14-19)22-18-11-8-6-9-12-18/h6,8-9,11-17,21-22H,3-5,7,10H2,1-2H3
CH$LINK: CAS 15233-47-3
CH$LINK: INCHIKEY JQTYAZKTBXWQOM-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:85821

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 297.2325253597
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-001i-1900000000-842919ea7f63651b73ee
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  43.054227 3.037291 30
  57.069877 2.398997 23
  81.057301 1.182065 11
  92.049476 2.266561 22
  93.057301 17.663973 176
  107.060375 8.444161 84
  108.0682 3.093442 30
  118.05255 1.154189 11
  118.065126 1.288693 12
  119.072951 1.080653 10
  166.065126 1.116978 11
  167.072951 2.548129 25
  168.080776 3.954788 39
  169.088601 1.224512 12
  170.096426 1.177018 11
  183.091675 6.544538 65
  184.0995 99.999999 999
  185.107325 2.930011 29
  211.122975 1.212079 12
  212.1308 1.737545 17
//