MassBank Record: MSBNK-BAFG-CSL23111010508
ACCESSION: MSBNK-BAFG-CSL23111010508
RECORD_TITLE: 2-Ethoxyethyl-N-(4-methylphenyl)carbamate; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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: splash10-01r2-9000000000-464959d89a80f51edd26
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
43.0297 2.1 218
43.0399 0.7 72
45.0469 9.6 999
49.0179 0.5 52
50.0246 4.3 447
61.0154 0.9 93
62.0237 2.8 291
63.0326 2.7 280
65.0457 3.1 322
74.0208 0.6 62
77.0456 6.7 697
78.0505 0.5 52
91.0603 0.5 52
106.0694 0.4 41
//