ACCESSION: MSBNK-BAFG-CSL2311108637
RECORD_TITLE: Ethyl-N-(3-amino-2-methylphenyl)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$NAME: Ethyl-N-(3-amino-2-methylphenyl)carbamate
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C₁₀H₁₄N₂O₂
CH$EXACT_MASS: 194.1055
CH$SMILES: CCOC(=O)NC1=CC=CC(=C1C)N
CH$IUPAC: InChI=1S/C10H14N2O2/c1-3-14-10(13)12-9-6-4-5-8(11)7(9)2/h4-6H,3,11H2,1-2H3,(H,12,13)
CH$LINK: CAS 1016755-26-2
CH$LINK: INCHIKEY CUARKGNESAJPQR-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 5.082 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 195.1128
MS$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$SPLASH: splash10-0a6r-4900000000-85539080939be871eb99
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  66.0542 1.1 10
  67.0483 1.1 10
  77.0448 43.3 410
  78.0397 5.5 52
  79.0595 49.3 466
  80.0535 5.9 55
  81.0621 3.2 30
  91.0526 1.2 11
  93.061 1.1 10
  94.068 7.8 73
  104.0521 6.3 59
  105.048 2.2 20
  106.0678 105.5 999
  107.0754 7.3 69
  108.0707 29.3 277
  109.0548 1.4 13
  119.0751 1.5 14
  121.0783 20.1 190
  122.086 2.3 21
  123.0931 8.4 79
  132.0471 1.8 17
  134.0489 25 236
  134.0958 1.6 15
  149.0724 41.3 391
  167.0824 3.2 30
//