ACCESSION: MSBNK-BAFG-CSL23111010282
RECORD_TITLE: 2-Ethyl-6-methylaniline; LC-ESI-QTOF; MS2; 90 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$NAME: 2-Ethyl-6-methylaniline
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C₉H₁₃N
CH$EXACT_MASS: 135.1048
CH$SMILES: CCC1=CC=CC(=C1N)C
CH$IUPAC: InChI=1S/C9H13N/c1-3-8-6-4-5-7(2)9(8)10/h4-6H,3,10H2,1-2H3
CH$LINK: CAS 24549-06-2
CH$LINK: INCHIKEY JJVKJJNCIILLRP-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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 7.958 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+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0w29-9000000000-11733e22944753aa95f0
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  35.9991 0.5 65
  37.0071 1.6 210
  38.0157 0.6 78
  39.0227 3.6 473
  49.0071 1.3 170
  50.015 7.6 999
  51.0228 7 920
  52.0304 0.5 65
  61.0074 2.1 276
  62.0152 3.2 420
  63.0228 2.9 381
  65.0388 1 131
  74.014 1.1 144
  77.0382 1.5 197
  89.0394 0.4 52
//