ACCESSION: MSBNK-BAFG-CSL23111010277
RECORD_TITLE: 2-Ethyl-6-methylaniline; 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$NAME: 2-Ethyl-6-methylaniline
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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$SPLASH: splash10-0fb9-9100000000-16ff41ecbc974c12ae4a
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  37.0072 1 44
  38.015 0.9 40
  39.0226 4.2 187
  41.0379 0.8 35
  49.0072 0.5 22
  50.015 3.7 165
  51.023 10.9 486
  52.0308 0.7 31
  61.0065 0.6 26
  62.0156 1.2 53
  63.0222 3.4 151
  65.0386 12.6 561
  74.0151 0.8 35
  75.0218 0.6 26
  76.0328 0.6 26
  77.0385 22.4 999
  78.0463 6 267
  79.0545 1 44
  89.0382 2.4 107
  91.0539 7.1 316
  102.0457 1.6 71
  103.0538 3.6 160
  104.0574 0.6 26
  106.0646 2 89
  115.053 2.1 93
  118.0628 0.4 17
//