ACCESSION: MSBNK-KWR-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
//