ACCESSION: MSBNK-BAFG-CSL23111010510
RECORD_TITLE: 2-Ethoxyethyl-N-(4-methylphenyl)carbamate; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0gvk-9000000000-116eac262fbde75ce042
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  43.0294 2.6 341
  43.0446 0.5 65
  45.0472 7.6 999
  49.0177 0.9 118
  50.0253 6.2 814
  61.0173 1.5 197
  62.0229 2.3 302
  63.0298 3.1 407
  65.0451 1.6 210
  74.0208 0.8 105
  77.046 3.5 460
//