ACCESSION: MSBNK-BAFG-CSL23111010274
RECORD_TITLE: 2-Ethyl-6-methylaniline; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-00mo-9400000000-f21888895534bb1bbf30
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  39.0226 2.1 38
  41.0383 0.9 16
  50.0145 0.7 12
  51.023 2.8 51
  63.0227 1.1 20
  65.0385 18.7 340
  77.0387 34.1 621
  78.0463 10.1 184
  79.0539 2.4 43
  89.0376 0.9 16
  91.0543 54.8 999
  93.0571 3.7 67
  93.0695 1.1 20
  102.0468 1.9 34
  103.0543 10.8 196
  104.0624 10.4 189
  106.0652 9.5 173
  107.073 3.1 56
  108.0808 0.6 10
  115.0539 12.2 222
  116.0596 0.9 16
  117.07 6.8 123
  118.0648 0.9 16
  119.074 1.5 27
  119.0852 1 18
  120.0815 1.2 21
//