ACCESSION: UF025811
RECORD_TITLE: 5-Amino-1,3,3-trimethylcyclohexanemethylamine; APCI-ITFT; MS2; CE: 105; R=60000; [M+H]+;  direct infusion
DATE: 2012.05.28
AUTHORS: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: http://massbank.normandata.eu/MassBank/license.html
COPYRIGHT: Copyright (C) 2012
COMMENT: CONFIDENCE standard compound
COMMENT: WANA Internal ID 258
CH$NAME: 5-Amino-1,3,3-trimethylcyclohexanemethylamine
CH$NAME: 3-(aminomethyl)-3,5,5-trimethyl-1-cyclohexanamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H22N2
CH$EXACT_MASS: 170.17830
CH$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$LINK: CHEMSPIDER 16867
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: APCI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 105 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 60000
AC$CHROMATOGRAPHY: COLUMN_NAME 
AC$CHROMATOGRAPHY: FLOW_GRADIENT 
AC$CHROMATOGRAPHY: FLOW_RATE 
AC$CHROMATOGRAPHY: RETENTION_TIME 1.9 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 154.15921
MS$FOCUSED_ION: PRECURSOR_M/Z 171.18558
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  67.0543 7987.8 120
  69.0699 2938 44
  79.0543 3598.5 54
  81.07 51730.9 777
  93.07 2211.9 33
  95.0856 66456.2 999
  109.1012 1463.8 22
  137.1326 5649.4 84
  154.1592 3210.5 48
