ACCESSION: MSBNK-BAFG-CSL23111014180
RECORD_TITLE: 3-Methyl-1-propylpyridinium; LC-ESI-QTOF; MS2; 60 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 60
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$SPLASH: splash10-002f-9000000000-f3c8c78d5cf8ad7ac7d2
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  38.0148 0.7 225
  39.0228 2.7 870
  41.0387 2.5 805
  50.0147 1 322
  51.0228 1.5 483
  52.031 1 322
  53.0372 0.7 225
  65.0378 2.5 805
  66.0461 0.7 225
  77.0376 1.2 386
  78.0318 3.1 999
  79.0393 2.8 902
  92.0477 1.6 515
  93.0555 2.8 902
  94.0634 2.3 741
//
