ACCESSION: MSBNK-Athens_Univ-AU244202
RECORD_TITLE: Tributylamine; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.04.05
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2442

CH$NAME: Tributylamine
CH$NAME: N,N-dibutylbutan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₂₇N
CH$EXACT_MASS: 185.2143499
CH$SMILES: CCCCN(CCCC)CCCC
CH$IUPAC: InChI=1S/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3
CH$LINK: CAS 102-82-9
CH$LINK: CHEBI 38905
CH$LINK: PUBCHEM CID:7622
CH$LINK: INCHIKEY IMFACGCPASFAPR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7340
CH$LINK: COMPTOX DTXSID4026183

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.104 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 186.2206
MS$FOCUSED_ION: PRECURSOR_M/Z 186.2216
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-000i-0900000000-6d5bca9c4e69dc877056
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  128.1415 C8H18N+ 1 128.1434 -14.99
  130.158 C8H20N+ 1 130.159 -7.9
  131.1606 C7[13]CH20N+ 1 131.1629 -17.39
  168.0795 C12H10N+ 1 168.0808 -7.82
  186.2206 C12H28N+ 1 186.2216 -5.57
  187.2234 C11[13]CH28N+ 1 187.2255 -11.15
  188.2277 C10[13]C2H28N+ 1 188.2289 -6.34
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  128.1415 1496 17
  130.158 21608 245
  131.1606 2152 24
  168.0795 444 5
  186.2206 87908 999
  187.2234 9264 105
  188.2277 844 9
//