ACCESSION: MSBNK-BAFG-CSL23111010513
RECORD_TITLE: 2-Ethoxyethyl-N-(4-methylphenyl)carbamate; LC-ESI-QTOF; MS2; 90 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$NAME: 2-Ethoxyethyl-N-(4-methylphenyl)carbamate
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C12H17NO3
CH$EXACT_MASS: 223.1208
CH$SMILES: CCOCCOC(=O)NC1=CC=C(C=C1)C
CH$IUPAC: InChI=1S/C12H17NO3/c1-3-15-8-9-16-12(14)13-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,13,14)
CH$LINK: CAS NA
CH$LINK: INCHIKEY QMIOFDKIBZZJLH-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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 10.768 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 224.1281
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: splash10-004j-9000000000-ef8b2043fee9f267721a
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  43.0306 3.6 83
  45.0464 29 672
  45.0751 0.6 13
  50.0274 1.8 41
  62.0235 0.7 16
  63.0305 1.8 41
  77.045 43.1 999
  78.0458 0.7 16
  79.0601 7.2 166
  89.0438 0.6 13
  91.0581 8.3 192
  92.0542 0.4 9
  93.0612 2.4 55
  106.0691 2.4 55
//
