MassBank Record: MSBNK-Athens_Univ-AU276003
ACCESSION: MSBNK-Athens_Univ-AU276003
RECORD_TITLE: Isophorone diamine; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$FOCUSED_ION: BASE_PEAK 171.1845
MS$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: splash10-0f79-0900000000-677e9afb51cb584c00ff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
137.1309 C10H17+ 1 137.1325 -11.5
138.1348 C9[13]CH17+ 1 138.1364 -11.63
154.1588 C10H20N+ 1 154.159 -1.51
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
137.1309 1500 999
138.1348 300 199
154.1588 1376 916
//