ACCESSION: MSBNK-Athens_Univ-AU244206
RECORD_TITLE: Tributylamine; LC-ESI-QTOF; MS2; CE: Ramp 17.5-26.3 eV; R=35000; [M+H]+
DATE: 2019.04.08
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$EXACT_MASS: 185.21434986
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 17.5-26.3 eV
AC$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 5.079 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$FOCUSED_ION: BASE_PEAK 186.221
MS$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$SPLASH: splash10-000i-0900000000-b17d02470a30815ca3fd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0693 C4H9+ 1 57.0699 -10.74
  74.0959 C4H12N+ 1 74.0964 -7.39
  128.1417 C8H18N+ 1 128.1434 -13.22
  130.1581 C8H20N+ 1 130.159 -7.24
  131.1609 C7[13]CH20N+ 1 131.1629 -15.64
  186.221 C12H28N+ 1 186.2216 -3.46
  187.2245 C11[13]CH28N+ 1 187.2255 -5.68
  188.2292 C10[13]C2H28N+ 1 188.2289 1.55
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  57.0693 3704 35
  74.0959 1464 14
  128.1417 1900 18
  130.1581 19964 193
  131.1609 1752 16
  186.221 103012 999
  187.2245 10448 101
  188.2292 872 8
//