MassBank Record: KW102602



 2,6-diisopropylaniline; LC-ESI-ITFT; MS2; CE: 35 eV; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KW102602
RECORD_TITLE: 2,6-diisopropylaniline; LC-ESI-ITFT; MS2; CE: 35 eV; R=7500; [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 AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$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: splash10-01t9-0900000000-13bb4148bf390401fd08 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 91.0542 C7H7+ 1 91.0542 -0.55 94.0652 C6H8N+ 1 94.0651 1.12 105.0698 C8H9+ 1 105.0699 -0.35 106.065 C7H8N+ 1 106.0651 -0.87 119.0858 C9H11+ 1 119.0855 2.04 120.0802 C8H10N+ 1 120.0808 -4.86 133.1012 C10H13+ 1 133.1012 0.38 134.0966 C9H12N+ 1 134.0964 0.98 136.1122 C9H14N+ 1 136.1121 0.56 148.1124 C10H14N+ 1 148.1121 2.27 160.1118 C11H14N+ 1 160.1121 -1.81 162.1278 C11H16N+ 1 162.1277 0.69 174.1279 C12H16N+ 1 174.1277 1.26 176.1436 C12H18N+ 1 176.1434 1.1 178.1591 C12H20N+ 1 178.159 0.18 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 91.0542 1765701.4 58 94.0652 624757.5 20 105.0698 529123.4 17 106.065 203735 6 119.0858 182310.9 6 120.0802 133822.1 4 133.1012 4978808 165 134.0966 2248478 74 136.1122 1786378.4 59 148.1124 1102815.8 36 160.1118 145957.9 4 162.1278 18071116 600 174.1279 485884.7 16 176.1436 4363161 144 178.1591 30074644 999 //

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