ACCESSION: MSBNK-Eawag-EQ315005
RECORD_TITLE: Tributylamine; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3150

CH$NAME: Tributylamine
CH$NAME: 1-Butanamine, N,N-dibutyl-
CH$NAME: N,N-dibutyl-1-butanamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₂₇N
CH$EXACT_MASS: 185.21435
CH$SMILES: N(CCCC)(CCCC)CCCC
CH$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
CH$LINK: COMPTOX DTXSID4026183

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 186.2215
MS$FOCUSED_ION: PRECURSOR_M/Z 186.2216
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-0540-6900000000-02729894eebfe9f6df2e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 2.24
  53.9976 C2NO+ 1 53.9974 2.22
  57.0699 C4H9+ 1 57.0699 0.58
  72.0807 C4H10N+ 1 72.0808 -0.36
  74.0964 C4H12N+ 1 74.0964 -0.48
  78.0084 C3N3+ 1 78.0087 -2.86
  86.0964 C5H12N+ 1 86.0964 -0.42
  128.1433 C8H18N+ 1 128.1434 -0.2
  130.159 C8H20N+ 1 130.159 -0.12
  186.2216 C12H28N+ 1 186.2216 0.07
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  53.0023 2328298.8 15
  53.9976 441850.1 2
  57.0699 83655193.3 541
  72.0807 8205622.9 53
  74.0964 77108759.1 498
  78.0084 264101 1
  86.0964 9450060.9 61
  128.1433 13886199.4 89
  130.159 154407130.1 999
  186.2216 84698532.4 547
//