MassBank Record: SM865504



 Isophorone diamine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: SM865504
RECORD_TITLE: Isophorone diamine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8655

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$EXACT_MASS: 170.17830 CH$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: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 0.394 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 114.1276 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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0uk9-1900000000-7ef667ed20db05b9aec8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.07 C4H9+ 1 57.0699 2.68 67.0543 C5H7+ 1 67.0542 0.73 69.0699 C5H9+ 1 69.0699 0.51 71.0856 C5H11+ 1 71.0855 0.43 79.0542 C6H7+ 1 79.0542 -0.53 81.0699 C6H9+ 1 81.0699 -0.19 83.0855 C6H11+ 1 83.0855 -0.31 93.0697 C7H9+ 1 93.0699 -1.92 95.0855 C7H11+ 1 95.0855 -0.45 107.0853 C8H11+ 1 107.0855 -2.08 109.1012 C8H13+ 1 109.1012 -0.14 111.0804 C7H11O+ 1 111.0804 -0.81 125.096 C8H13O+ 1 125.0961 -0.54 137.1324 C10H17+ 1 137.1325 -0.64 154.1589 C10H20N+ 1 154.159 -0.51 171.1855 C10H23N2+ 1 171.1856 -0.53 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 57.07 319771.5 5 67.0543 549153.2 9 69.0699 763403.7 13 71.0856 822311.5 14 79.0542 196247.6 3 81.0699 6683720.5 116 83.0855 86134.4 1 93.0697 116357.5 2 95.0855 6113147.5 106 107.0853 67742.3 1 109.1012 455865.5 7 111.0804 98503.5 1 125.096 108833.9 1 137.1324 13556345 236 154.1589 57327608 999 171.1855 33536404 584 //