MassBank Record: MSBNK-BAFG-CSL2311108698
ACCESSION: MSBNK-BAFG-CSL2311108698
RECORD_TITLE: Methyl-N-(3-aminophenyl)carbamate; LC-ESI-QTOF; MS2; 30 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$NAME: Methyl-N-(3-aminophenyl)carbamate
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C8H10N2O2
CH$EXACT_MASS: 166.0742
CH$SMILES: COC(=O)NC1=CC=CC(=C1)N
CH$IUPAC: InChI=1S/C8H10N2O2/c1-12-8(11)10-7-4-2-3-6(9)5-7/h2-5H,9H2,1H3,(H,10,11)
CH$LINK: CAS
6464-98-8
CH$LINK: INCHIKEY
ACQVQJHUIZBTTB-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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 4.291 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 167.0815
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: splash10-000f-9600000000-608a6afe522089fef987
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
65.0445 7.9 201
80.0532 3.9 99
90.037 2.2 56
92.0524 39.2 999
93.0598 6.6 168
107.0611 7.4 188
108.0701 1.2 30
118.0277 0.5 12
134.048 0.6 15
135.0332 0.8 20
135.0559 30.3 772
167.0773 0.4 10
//
system version 2.2.8-SNAPSHOT