ACCESSION: MSBNK-Athens_Univ-AU507803
RECORD_TITLE: Tributylamine; GC-APCI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2021.04.20
AUTHORS: Chrysoula Kanakaki, Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2021 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 5078

CH$NAME: Tributylamine
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₁₂H₂₇N
CH$EXACT_MASS: 185.2143
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: PUBCHEM CID:7622
CH$LINK: INCHIKEY IMFACGCPASFAPR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7340

AC$INSTRUMENT: Bruker 450 GC coupled to maXis Impact
AC$INSTRUMENT_TYPE: GC-APCI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Rxi-5Sil MS column, 30m, 0.25mm i.d., 0.25µm film thickness, Restek
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE_GRADIENT 55oC at 0 min, 55oC at 3 min, 180oC at 11.33 min with 15oC/min, 280oC at 26.72 min with 6.5oC/min, 280oC at 31.72 min, 300oC at 33.72 min with 10oC/min, 300oC at 39 min
AC$CHROMATOGRAPHY: FLOW_RATE 1.5 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.359 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 142.1584
MS$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 2.16.0

PK$SPLASH: splash10-000i-0900000000-9de4483f0c4bf6230262
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0702 C4H9+ 1 57.0699 5.18
  128.1433 C8H18N+ 1 128.1434 -0.36
  130.1583 C8H20N+ 1 130.159 -5.5
  142.1588 C9H20N+ 1 142.159 -1.79
  184.2065 C12H26N+ 1 184.206 2.72
  185.2124 C12H27N+ 1 185.2138 -7.64
  186.2216 C12H28N+ 1 186.2216 -0.06
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  57.0702 556 16
  128.1433 1612 48
  130.1583 9344 278
  142.1588 1612 48
  184.2065 1892 56
  185.2124 348 10
  186.2216 33532 999
//