ACCESSION: MSBNK-BAFG-CSL2311108693
RECORD_TITLE: Methyl-N-(3-aminophenyl)carbamate; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-00kf-9000000000-4b342c6208ae09e7df80
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  65.0448 12.8 999
  66.051 0.9 70
  79.0452 0.9 70
  80.0535 5.4 421
  81.0612 0.6 46
  90.0369 5.1 398
  92.0513 4.7 366
  93.0598 5.4 421
  107.0618 1.7 132
  108.0681 0.6 46
//