ACCESSION: MSBNK-BAFG-CSL23111010615
RECORD_TITLE: Tributylmethylammonium; LC-ESI-QTOF; MS2; 20 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Tributylmethylammonium
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₃H₃₀N⁺
CH$EXACT_MASS: 200.2373
CH$SMILES: CCCC[N+](C)(CCCC)CCCC
CH$IUPAC: InChI=1S/C13H30N/c1-5-8-11-14(4,12-9-6-2)13-10-7-3/h5-13H2,1-4H3/q+1
CH$LINK: CAS 29814-63-9
CH$LINK: INCHIKEY HJHUXWBTVVFLQI-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.009 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 200.2373
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0udl-1940000000-a16e34dc7f591341b851
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  57.0754 48.6 51
  58.0705 60.1 63
  88.1126 185.6 195
  100.112 670.9 707
  142.1579 485.5 511
  144.1738 947.3 999
  200.2373 747.7 788
  200.2479 270.9 285
//