ACCESSION: MSBNK-EPA-ENTACT_AGILENT000029
RECORD_TITLE: Isophorone diamine; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-05nf-9000000000-5ff59875cf7c4a55ec19
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  30.033826 4.508878 45
  39.022927 3.655302 36
  41.038577 87.543294 874
  43.054227 20.007033 199
  44.049476 6.65848 66
  53.038577 22.357925 223
  55.054227 100.000002 999
  56.049476 1.03617 10
  57.069877 8.589872 85
  65.038577 6.946931 69
  66.046402 3.048977 30
  67.054227 78.06557 779
  69.069877 15.697296 156
  70.065126 1.696976 16
  77.038577 9.157879 91
  79.054227 38.062262 380
  80.062052 1.907515 19
  81.069877 67.055858 669
  91.054227 6.111458 61
  93.069877 7.863288 78
  95.085527 43.628344 435
  105.069877 1.172245 11
  107.085527 1.04871 10
  109.101177 2.568131 25
//