MassBank Record: KW102604



 2,6-diisopropylaniline; LC-ESI-ITFT; MS2; CE: 65 eV; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KW102604
RECORD_TITLE: 2,6-diisopropylaniline; LC-ESI-ITFT; MS2; CE: 65 eV; R=30000; [M+H]+
DATE: 2017.03.12
AUTHORS: , Erik Emke, Andrea Brunner, KWR
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017 KWR watercycle research institute
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1026

CH$NAME: 2,6-diisopropylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H19N CH$EXACT_MASS: 177.1517 CH$SMILES: Nc(c(ccc1)C(C)C)c1C(C)C CH$IUPAC: InChI=1S/C12H19N/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9H,13H2,1-4H3 CH$LINK: CAS 24544-04-5 CH$LINK: PUBCHEM CID:32484 CH$LINK: INCHIKEY WKBALTUBRZPIPZ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 13859730
AC$INSTRUMENT: Orbitrap Classic, Thermo Scientific AC$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 CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 65 eV FT-MS AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x150mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 20.357 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid
MS$FOCUSED_ION: BASE_PEAK 178.1589 MS$FOCUSED_ION: PRECURSOR_M/Z 178.159 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.0
PK$SPLASH: splash10-03di-0900000000-83a81e126a56fe57f2ce PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 91.0542 C7H7+ 1 91.0542 -0.13 94.0651 C6H8N+ 1 94.0651 -0.17 97.0652 C6H9O+ 1 97.0648 4.69 105.0698 C8H9+ 1 105.0699 -0.43 106.0651 C7H8N+ 1 106.0651 -0.66 117.0698 C9H9+ 1 117.0699 -0.45 119.0855 C9H11+ 1 119.0855 -0.46 120.0807 C8H10N+ 1 120.0808 -0.22 130.1228 C7H16NO+ 1 130.1226 1.6 131.0119 C6HN3O+ 1 131.0114 3.96 132.0808 C9H10N+ 1 132.0808 0.15 133.1012 C10H13+ 1 133.1012 0.03 134.0964 C9H12N+ 1 134.0964 -0.27 136.112 C9H14N+ 1 136.1121 -0.22 148.1121 C10H14N+ 1 148.1121 0.1 153.0701 C12H9+ 1 153.0699 1.65 160.1122 C11H14N+ 1 160.1121 0.76 162.1277 C11H16N+ 1 162.1277 -0.25 174.1277 C12H16N+ 1 174.1277 0.03 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 91.0542 2212242.2 95 94.0651 890513.2 38 97.0652 45414.2 1 105.0698 582306.4 25 106.0651 261137.4 11 117.0698 62044.2 2 119.0855 182322.8 7 120.0807 221977 9 130.1228 35520.7 1 131.0119 42993.5 1 132.0808 103930.5 4 133.1012 6289147.5 270 134.0964 3004521.2 129 136.112 2466781.5 106 148.1121 1556266.4 66 153.0701 39156.7 1 160.1122 125327.2 5 162.1277 23205592 999 174.1277 311679 13 //