ACCESSION: MSBNK-BAFG-CSL23110953
RECORD_TITLE: (1,2-Diphenylpropyl)-trimethyl-ammonium; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0gb9-9100000000-f9e0c3ce658557a8f798
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  51.0276 3.4 575
  58.0687 1.2 203
  65.041 5.9 999
  73.0109 0.5 84
  74.0177 2.9 491
  75.0269 0.8 135
  76.0321 0.5 84
  77.0411 1.3 220
  86.0155 1.7 287
  87.0228 0.5 84
  89.0395 1.5 253
  91.0554 0.7 118
  115.0541 1 169
  126.0466 0.5 84
  150.0467 0.9 152
  176.0661 0.5 84
//