ACCESSION: MSBNK-BAFG-CSL2311108721
RECORD_TITLE: 2-Methoxyethyl-N-(3-aminophenyl)carbamate; LC-ESI-QTOF; MS2; 40 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$NAME: 2-Methoxyethyl-N-(3-aminophenyl)carbamate
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C₁₀H₁₄N₂O₃
CH$EXACT_MASS: 210.1004
CH$SMILES: COCCOC(=O)NC1=CC=CC(=C1)N
CH$IUPAC: InChI=1S/C10H14N2O3/c1-14-5-6-15-10(13)12-9-4-2-3-8(11)7-9/h2-4,7H,5-6,11H2,1H3,(H,12,13)
CH$LINK: CAS 1095601-63-0
CH$LINK: INCHIKEY ZBYDMKPFQILQOD-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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 4.802 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 211.1077
MS$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$SPLASH: splash10-052o-9400000000-c211f3ed7b3abfdf9683
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  45.0446 0.7 39
  59.0568 8.8 502
  65.0455 6.3 359
  77.0669 0.7 39
  80.0537 2.7 154
  90.0386 3.2 182
  91.0572 0.6 34
  92.0525 15.9 907
  93.0603 5.7 325
  107.0625 4.3 245
  108.0471 0.4 22
  109.0791 1.2 68
  135.0561 17.5 999
  179.0816 1 57
//