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
//