ACCESSION: MSBNK-BAFG-CSL23111010507
RECORD_TITLE: 2-Ethoxyethyl-N-(4-methylphenyl)carbamate; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-004j-9000000000-55b4f529e0484a39ad2b
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  43.0329 3.7 108
  45.0473 22.5 659
  50.0252 3.2 93
  61.0155 0.8 23
  62.0185 0.4 11
  62.0258 1.1 32
  63.0301 3 87
  66.0525 1.5 43
  77.045 34.1 999
  78.0468 0.9 26
  79.0613 2.9 84
  89.0433 0.7 20
  91.0592 3 87
  92.0544 0.8 23
  93.0623 1.5 43
  106.0682 1.3 38
//