ACCESSION: MSBNK-BAFG-CSL2311106851
RECORD_TITLE: Ethyl-N-(4-aminophenyl)carbamate; LC-ESI-QTOF; MS2; 70 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$NAME: Ethyl-N-(4-aminophenyl)carbamate
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C₉H₁₂N₂O₂
CH$EXACT_MASS: 180.0899
CH$SMILES: CCOC(=O)Nc1ccc(cc1)N
CH$IUPAC: InChI=1S/C9H12N2O2/c1-2-13-9(12)11-8-5-3-7(10)4-6-8/h3-6H,2,10H2,1H3,(H,11,12)
CH$LINK: CAS 57399-97-0
CH$LINK: INCHIKEY SABZQUOBNXDLDV-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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 4.863 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 181.0972
MS$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$SPLASH: splash10-00l6-9100000000-47e18f8aac57ba217562
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  51.0283 1.3 38
  52.0236 0.5 14
  52.0359 0.5 14
  53.0445 13.1 386
  54.0409 1.7 50
  64.0566 0.4 11
  65.0427 28.2 831
  66.0382 0.6 17
  66.0494 8.9 262
  67.0447 1.1 32
  75.0258 0.4 11
  77.0417 0.6 17
  78.0347 1.7 50
  79.0427 2 58
  80.0517 33.9 999
  81.0585 2.5 73
  90.0344 17.4 512
  91.043 0.9 26
  92.0503 7.7 226
  93.0585 20.9 615
  105.0448 2.2 64
  106.0521 2.3 67
  107.0606 11 324
  107.0959 0.4 11
  108.0674 4.9 144
  109.0749 0.4 11
  134.0462 0.4 11
//