ACCESSION: MSBNK-KWR-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
//