ACCESSION: MSBNK-UFZ-UF413402
RECORD_TITLE: Isophorondiamine; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4134

CH$NAME: Isophorondiamine
CH$NAME: Isophorone diamine
CH$NAME: 3-(Aminomethyl)-3,5,5-trimethylcyclohexan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₂₂N₂
CH$EXACT_MASS: 170.1783
CH$SMILES: CC1(C)CC(N)CC(C)(CN)C1
CH$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: PUBCHEM CID:17857
CH$LINK: INCHIKEY RNLHGQLZWXBQNY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 16867
CH$LINK: COMPTOX DTXSID6027503

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.214 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 119.1069
MS$FOCUSED_ION: PRECURSOR_M/Z 171.1856
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-0012-9500000000-9712310ca59815cc1dc0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0447 C3H6NO+ 1 72.0444 4.83
  79.0545 C6H7+ 1 79.0542 3.85
  81.0702 C6H9+ 1 81.0699 3.44
  95.0858 C7H11+ 1 95.0855 3.37
  109.1015 C8H13+ 1 109.1012 2.92
  137.133 C10H17+ 1 137.1325 3.94
  154.1597 C10H20N+ 1 154.159 4.4
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  72.0447 3525.2 41
  79.0545 4543.5 53
  81.0702 64614.9 758
  95.0858 85109.2 999
  109.1015 5605.9 65
  137.133 43378.5 509
  154.1597 40186.4 471
//