ACCESSION: MSBNK-Athens_Univ-AU276001
RECORD_TITLE: Isophorone diamine; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2760

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$EXACT_MASS: 170.1782987
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.670 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 171.184
MS$FOCUSED_ION: PRECURSOR_M/Z 171.1856
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0fk9-0900000000-7d7760075ebcc505e936
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  137.1312 C10H17+ 1 137.1325 -9.28
  138.1339 C9[13]CH17+ 1 138.1364 -17.6
  154.1575 C10H20N+ 1 154.159 -9.58
  155.1608 C9[13]CH20N+ 1 155.1629 -13.52
  171.1841 C10H23N2+ 1 171.1856 -8.33
  172.1874 C9[13]CH23N2+ 1 172.1895 -12.35
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  137.1312 5128 117
  138.1339 540 12
  154.1575 29448 673
  155.1608 4044 92
  171.1841 43684 999
  172.1874 4112 94
//