ACCESSION: MSBNK-Athens_Univ-AU284201
RECORD_TITLE: Benzyldimethylhexadecylammonium; LC-ESI-QTOF; MS2; CE: 10 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 2842

CH$NAME: Benzyldimethylhexadecylammonium
CH$NAME: Cetalkonium
CH$NAME: benzyl-hexadecyl-dimethylazanium
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₅H₄₆N⁺
CH$EXACT_MASS: 360.3630255
CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1
CH$IUPAC: InChI=1S/C25H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h17-19,21-22H,4-16,20,23-24H2,1-3H3/q+1
CH$LINK: CAS 51895-89-7
CH$LINK: CHEBI 135523
CH$LINK: PUBCHEM CID:31203
CH$LINK: INCHIKEY QDYLMAYUEZBUFO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 28944
CH$LINK: COMPTOX DTXSID3047007

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 13.107 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$FOCUSED_ION: BASE_PEAK 360.3625
MS$FOCUSED_ION: PRECURSOR_M/Z 361.3703
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$SPLASH: splash10-03di-0009000000-1f28582c53c49eae7e19
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  269.1375 C21H17+ 1 269.1325 18.65
  360.3626 C25H46N+ 1 360.3625 0.26
  361.3655 C24[13]CH46N+ 1 361.3664 -2.44
  362.3681 C23[13]C2H46N+ 1 362.3697 -4.58
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  269.1375 3720 14
  360.3626 253760 999
  361.3655 63192 248
  362.3681 9956 39
//