ACCESSION: MSBNK-Athens_Univ-AU284003
RECORD_TITLE: Benzethonium; LC-ESI-QTOF; MS2; CE: 30 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 2840

CH$NAME: Benzethonium
CH$NAME: benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₇H₄₂NO₂⁺
CH$EXACT_MASS: 412.3215546
CH$SMILES: CC(C)(C)CC(C)(C)C1=CC=C(OCCOCC[N+](C)(C)CC2=CC=CC=C2)C=C1
CH$IUPAC: InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1
CH$LINK: CAS 498-77-1
CH$LINK: CHEBI 94725
CH$LINK: PUBCHEM CID:2335
CH$LINK: INCHIKEY SIYLLGKDQZGJHK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2245
CH$LINK: COMPTOX DTXSID5046984

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 11.443 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$FOCUSED_ION: BASE_PEAK 412.3205
MS$FOCUSED_ION: PRECURSOR_M/Z 413.3288
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$SPLASH: splash10-03di-0003900000-d583704e10420c731f5a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  208.131 C12H18NO2+ 1 208.1332 -10.51
  233.1892 C16H25O+ 1 233.19 -3.36
  300.195 C19H26NO2+ 1 300.1958 -2.79
  301.1984 C18[13]CH26NO2+ 1 301.1997 -4.35
  320.2579 C20H34NO2+ 1 320.2584 -1.69
  321.2612 C19[13]CH34NO2+ 1 321.2623 -3.44
  322.2635 C18[13]C2H34NO2+ 1 322.2657 -6.57
  412.3209 C27H42NO2+ 1 412.321 -0.28
  413.3241 C26[13]CH42NO2+ 1 413.3249 -2.08
  414.3264 C25[13]C2H42NO2+ 1 414.3283 -4.48
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  208.131 1860 5
  233.1892 2288 6
  300.195 30148 88
  301.1984 6336 18
  320.2579 114904 336
  321.2612 25624 74
  322.2635 3844 11
  412.3209 341484 999
  413.3241 93576 273
  414.3264 16620 48
//