MassBank Record: MSBNK-EPA-ENTACT_AGILENT000030

Isophorone diamine; ESI-QTOF; MS2; CE: 10; [M+H]+

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ACCESSION: MSBNK-EPA-ENTACT_AGILENT000030
RECORD_TITLE: Isophorone diamine; ESI-QTOF; MS2; CE: 10; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

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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

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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 10

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

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PK$SPLASH: splash10-0uk9-0900000000-e77f3c30766da9b66357
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  81.069877 6.0703 60
  95.085527 5.144527 51
  137.132477 17.840683 178
  154.159026 99.999997 999
  171.185575 55.592449 555
//