ACCESSION: MSBNK-BAFG-CSL23110955
RECORD_TITLE: (1,2-Diphenylpropyl)-trimethyl-ammonium; LC-ESI-QTOF; MS2; 140 V
DATE: 2023.11.09
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$NAME: (1,2-Diphenylpropyl)-trimethyl-ammonium
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₈H₂₄N⁺
CH$EXACT_MASS: 254.1903
CH$SMILES: CC(c1ccccc1)C(c2ccccc2)[N+](C)(C)C
CH$IUPAC: InChI=1S/C18H24N/c1-15(16-11-7-5-8-12-16)18(19(2,3)4)17-13-9-6-10-14-17/h5-15,18H,1-4H3/q+1
CH$LINK: CAS NA
CH$LINK: INCHIKEY UAMJPHUIMPFLOK-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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 7.228 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 254.1903
MS$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$SPLASH: splash10-014i-9200000000-d759e2d95fd85c3f7f8c
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  58.0709 0.7 97
  65.0427 7.2 999
  73.0088 0.4 55
  74.0176 1.9 263
  75.0258 0.7 97
  76.0324 1 138
  77.0406 1.7 235
  86.0161 0.5 69
  87.0238 0.6 83
  89.0404 2.2 305
  91.0549 1.8 249
  115.0546 2 277
  118.0659 0.4 55
  150.0494 1.3 180
  151.0589 0.5 69
  163.0532 0.6 83
  176.0607 0.7 97
//