ACCESSION: MSBNK-BAFG-CSL2311106850
RECORD_TITLE: Ethyl-N-(4-aminophenyl)carbamate; 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$NAME: Ethyl-N-(4-aminophenyl)carbamate
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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$SPLASH: splash10-0gc0-9000000000-de7f1d8b324365c672e2
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  52.0257 0.5 48
  52.0356 1.1 106
  53.0449 6.6 640
  54.0394 1.8 174
  64.0336 1 96
  64.0481 1.1 106
  65.0302 0.4 38
  65.0421 9.3 902
  66.0367 0.5 48
  66.0497 3.7 358
  67.0451 0.7 67
  74.0182 0.7 67
  75.0251 0.6 58
  78.036 1.1 106
  79.0439 0.5 48
  80.0514 10.3 999
  81.0587 0.4 38
  90.0343 1.6 155
  92.0505 1.6 155
  93.0573 2.5 242
  105.0448 1.3 126
  107.059 1.2 116
  108.0708 0.5 48
//