MassBank Record: MSBNK-BAFG-CSL2311106854
ACCESSION: MSBNK-BAFG-CSL2311106854
RECORD_TITLE: Ethyl-N-(4-aminophenyl)carbamate; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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: splash10-0gc3-9000000000-f28ab700c2fc643c1d67
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
51.029 2.9 134
52.0221 0.4 18
52.0366 0.8 37
53.0433 12.5 578
54.04 1.6 74
65.03 0.5 23
65.0422 17 786
66.0375 0.8 37
66.0491 6 277
67.0458 0.9 41
77.0402 0.6 27
78.0351 1.3 60
79.0431 1.1 50
80.0511 21.6 999
81.0598 1.2 55
90.0342 7.3 337
91.0429 0.7 32
92.0508 3.6 166
93.0574 9.3 430
105.0435 1.5 69
106.0518 0.7 32
107.0595 4.3 198
108.0683 1.2 55
//