ACCESSION: MSBNK-BAFG-CSL2311108627
RECORD_TITLE: Ethyl-N-(3-amino-2-methylphenyl)carbamate; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-004i-9400000000-3c8eeff89fa757f413a3
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  54.0443 1.1 13
  64.0388 0.9 10
  65.0455 2.7 32
  66.0522 2.4 29
  67.0479 2.5 30
  67.0597 1.3 15
  77.0443 82.2 999
  78.0376 6.8 82
  79.0591 34.2 415
  80.0543 16 194
  81.0619 10.1 122
  82.0584 1 12
  89.0403 0.9 10
  91.0478 3.2 38
  92.0536 1.1 13
  93.0612 3.2 38
  94.0687 7.7 93
  104.0511 5 60
  105.0468 7.6 92
  106.0662 23.6 286
  107.0627 8.1 98
  108.0695 25.1 305
  109.0528 1.1 13
  118.0686 0.8 9
  121.0772 5.3 64
  134.0488 6.5 78
//