ACCESSION: MSBNK-EPA-ENTACT_AGILENT000028
RECORD_TITLE: Isophorone diamine; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Isophorone diamine
CH$NAME: DTXSID6027503
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₂₂N₂
CH$EXACT_MASS: 170.1782987166
CH$SMILES: CC1(C)CC(N)CC(C)(C1)CN
CH$IUPAC: InChI=1S/C10H22N2/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8H,4-7,11-12H2,1-3H3
CH$LINK: CAS 2855-13-2
CH$LINK: INCHIKEY RNLHGQLZWXBQNY-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:17857

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 20

MS$FOCUSED_ION: PRECURSOR_M/Z 171.1855751683
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0uej-9500000000-cdfc48a055b82264089c
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  30.033826 2.802607 27
  41.038577 3.441904 34
  43.054227 5.129971 51
  44.049476 2.36963 23
  53.038577 1.091608 10
  55.054227 6.096669 60
  57.069877 13.432861 134
  67.054227 11.182023 111
  69.069877 15.433832 154
  71.085527 9.239382 92
  79.054227 3.96087 39
  81.069877 94.778466 946
  83.085527 1.39114 13
  93.069877 2.02357 20
  95.085527 91.00959 909
  109.101177 4.369995 43
  137.132477 55.681104 556
  154.159026 100.000002 999
  171.185575 2.747963 27
//