ACCESSION: MSBNK-BAFG-CSL2311108624
RECORD_TITLE: Ethyl-N-(3-amino-2-methylphenyl)carbamate; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-056r-9800000000-872ae52ac63219931d05
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  66.0527 1.6 20
  67.0478 1.8 22
  67.0614 0.8 10
  77.0443 79.5 999
  78.0379 7.1 89
  79.059 63.6 799
  80.0539 7.9 99
  81.0623 7.9 99
  89.0438 1.1 13
  91.0468 2.7 33
  93.0597 2.5 31
  94.0678 11.3 141
  104.0509 10 125
  105.047 4.1 51
  105.0621 1.2 15
  106.0663 62.6 786
  107.0697 9.9 124
  108.0701 41.5 521
  109.0525 2.2 27
  118.0666 1.5 18
  119.0736 0.9 11
  121.078 12.2 153
  122.0849 1.5 18
  123.0924 2.1 26
  132.0445 1.3 16
  134.0487 22.8 286
  149.0721 2.2 27
//