MassBank Record: KW102603



 2,6-diisopropylaniline; LC-ESI-ITFT; MS2; CE: 35 eV; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KW102603
RECORD_TITLE: 2,6-diisopropylaniline; LC-ESI-ITFT; MS2; CE: 35 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 CH$LINK: COMPTOX DTXSID5022279
AC$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 35 eV FT-MS II 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: splash10-004i-0900000000-202ed4dd73ae556cbd4c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0711 C2H9N2O+ 1 77.0709 1.67 91.0542 C7H7+ 1 91.0542 -0.13 94.0651 C6H8N+ 1 94.0651 0.07 105.0699 C8H9+ 1 105.0699 0.08 106.0652 C7H8N+ 1 106.0651 0.42 119.0856 C9H11+ 1 119.0855 1.01 120.0807 C8H10N+ 1 120.0808 -0.54 132.0809 C9H10N+ 1 132.0808 1.3 133.1012 C10H13+ 1 133.1012 0.38 134.0965 C9H12N+ 1 134.0964 0.19 136.1121 C9H14N+ 1 136.1121 0 148.1122 C10H14N+ 1 148.1121 0.51 160.1125 C11H14N+ 1 160.1121 2.57 162.1278 C11H16N+ 1 162.1277 0.32 174.1279 C12H16N+ 1 174.1277 0.91 176.1435 C12H18N+ 1 176.1434 0.67 178.159 C12H20N+ 1 178.159 -0.42 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 77.0711 39601.1 1 91.0542 1464124.4 39 94.0651 571096.2 15 105.0699 383257.5 10 106.0652 141838.6 3 119.0856 96458.9 2 120.0807 104507.7 2 132.0809 56150.9 1 133.1012 4441053 119 134.0965 2594916 69 136.1121 1714637.4 46 148.1122 1221202.4 32 160.1125 58265.4 1 162.1278 16209375 437 174.1279 442334.2 11 176.1435 2924626.5 78 178.159 37039156 999 //

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