MassBank Record: MSBNK-BAFG-CSL2311106853
ACCESSION: MSBNK-BAFG-CSL2311106853
RECORD_TITLE: Ethyl-N-(4-aminophenyl)carbamate; 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$NAME: Ethyl-N-(4-aminophenyl)carbamate
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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-fcca8c77301df0bdc50c
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
51.0273 0.5 10
53.0448 11.6 241
54.0382 0.8 16
65.0427 42.6 886
66.037 0.8 16
66.0497 9.3 193
67.0435 1.5 31
77.0401 0.6 12
78.0366 1.3 27
79.0432 1.5 31
80.0519 48 999
81.0604 2.7 56
82.0662 0.9 18
90.0351 30.7 638
91.0426 1.3 27
91.0556 0.5 10
92.0504 18.6 387
93.0587 42.6 886
105.0452 1.7 35
106.0527 2.9 60
107.0601 25.1 522
107.098 0.7 14
108.0449 0.6 12
108.0679 9 187
109.076 1.1 22
134.0467 1.4 29
135.0542 1.4 29
//