ACCESSION: MSBNK-BAFG-CSL2311108635
RECORD_TITLE: Ethyl-N-(3-amino-2-methylphenyl)carbamate; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-004i-9100000000-acadcc19d8bfe0295939
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  42.0446 0.6 24
  52.027 0.6 24
  54.0442 1.3 53
  64.0389 0.9 36
  65.0327 0.6 24
  65.0439 2.4 98
  66.0397 0.4 16
  66.053 0.9 36
  67.0442 0.4 16
  67.0511 1 40
  77.0443 24.4 999
  78.039 3.3 135
  79.0556 3 122
  80.0546 15.2 622
  81.0617 2.1 85
  89.0418 0.7 28
  91.0479 1.1 45
  92.0507 0.7 28
  93.0593 1.2 49
  94.0687 0.7 28
  104.0508 1.1 45
  105.0466 2.7 110
  106.0663 2 81
  107.0627 1.8 73
  108.071 1.5 61
//