ACCESSION: MSBNK-BAFG-CSL2311108633
RECORD_TITLE: Ethyl-N-(3-amino-2-methylphenyl)carbamate; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-004i-9100000000-f2c69aecc797a67335ed
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  41.0417 0.8 15
  42.0474 1 19
  54.0434 2.2 43
  64.0373 1.6 31
  65.0447 3 59
  66.0422 0.6 11
  66.0543 1.5 29
  67.0509 2.6 51
  77.0445 50.4 999
  78.0388 6.2 122
  79.0471 4.1 81
  79.0589 3.8 75
  80.0542 23.5 465
  81.0621 5 99
  89.0426 1.3 25
  91.0451 2.8 55
  92.0514 0.8 15
  93.0611 2.2 43
  94.0678 1.8 35
  104.0511 2.1 41
  105.0461 4.8 95
  106.0664 5.2 103
  107.0631 3.8 75
  108.0696 4.4 87
  121.0758 0.9 17
//