ACCESSION: MSBNK-BAFG-CSL23110958
RECORD_TITLE: (1,2-Diphenylpropyl)-trimethyl-ammonium; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-014i-9200000000-a92c54de76d796d41402
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  51.0286 3.4 276
  58.0696 0.6 48
  65.0413 12.3 999
  74.0166 1.1 89
  75.0259 0.9 73
  77.0406 2.3 186
  86.0155 1 81
  87.0253 0.9 73
  89.0387 3.7 300
  91.0539 5.6 454
  102.0457 0.9 73
  115.0532 3.2 259
  118.0646 0.6 48
  126.0442 0.7 56
  150.0464 1.5 121
  151.0554 1.4 113
  163.0517 2 162
//