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MassBank Record: MSBNK-Athens_Univ-AU285104

Benzyldimethyltetradecylammonium; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU285104
RECORD_TITLE: Benzyldimethyltetradecylammonium; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.05.31
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 2851

CH$NAME: Benzyldimethyltetradecylammonium
CH$NAME: benzyl-dimethyl-tetradecylazanium
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C23H42N+
CH$EXACT_MASS: 332.3317253
CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1
CH$IUPAC: InChI=1S/C23H42N/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23/h15-17,19-20H,4-14,18,21-22H2,1-3H3/q+1
CH$LINK: CAS 5285-67-6
CH$LINK: PUBCHEM CID:8756
CH$LINK: INCHIKEY WNBGYVXHFTYOBY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8426
CH$LINK: COMPTOX DTXSID3048360

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 12.230 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$FOCUSED_ION: BASE_PEAK 332.3313
MS$FOCUSED_ION: PRECURSOR_M/Z 333.339
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$SPLASH: splash10-0006-0090000000-9cfd0583df957e1f23c6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  149.0226 C11H3N+ 1 149.026 -22.54
  240.2681 C16H34N+ 1 240.2686 -2.08
  241.2713 C15[13]CH34N+ 1 241.2725 -4.78
  242.2767 C14[13]C2H34N+ 1 242.2758 3.54
  332.3322 C23H42N+ 1 332.3312 3.17
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  149.0226 308 12
  240.2681 25184 999
  241.2713 4724 187
  242.2767 408 16
  332.3322 728 28
//

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