ACCESSION: MSBNK-KWR-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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 65 eV FT-MS
AC$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
//