ACCESSION: MSBNK-BAFG-CSL23111014185
RECORD_TITLE: 3-Methyl-1-propylpyridinium; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.10
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$NAME: 3-Methyl-1-propylpyridinium
CH$FORMULA: [C9H14N]+
CH$EXACT_MASS: 136.1121
CH$SMILES: CCC[N+]1=CC=CC(=C1)C
CH$IUPAC: InChI=1S/C9H14N/c1-3-6-10-7-4-5-9(2)8-10/h4-5,7-8H,3,6H2,1-2H3/q+1
CH$LINK: CAS 817575-06-7
CH$LINK: INCHIKEY OBBLBTCBHPSIMJ-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50
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$CHROMATOGRAPHY: RETENTION_TIME 1.299 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 136.1121
MS$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$SPLASH: splash10-0006-9000000000-3189748d2410d7c7efb8
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  39.023 2.1 184
  41.0385 2.8 245
  51.0228 1.1 96
  52.0301 0.7 61
  53.039 1.3 113
  65.0378 2.7 236
  66.0458 0.6 52
  67.0532 1.6 140
  77.0383 1.1 96
  78.0324 6.3 552
  79.0406 2.9 254
  92.0475 1.9 166
  93.0548 2.9 254
  94.0631 11.4 999
//
