ACCESSION: MSBNK-BAFG-CSL23111010896
RECORD_TITLE: Methyl-N-(3-amino-2-methylphenyl)carbamate; LC-ESI-QTOF; MS2; 70 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$NAME: Methyl-N-(3-amino-2-methylphenyl)carbamate
CH$COMPOUND_CLASS:
CH$FORMULA: C₉H₁₂N₂O₂
CH$EXACT_MASS: 180.0899
CH$SMILES: COC(=O)NC1=CC=CC(=C1C)N
CH$IUPAC: InChI=1S/C9H12N2O2/c1-6-7(10)4-3-5-8(6)11-9(12)13-2/h3-5H,10H2,1-2H3,(H,11,12)
CH$LINK: CAS 157563-54-7
CH$LINK: INCHIKEY VYRAHTPNSYEFTK-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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 4.424 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 181.0972
MS$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$SPLASH: splash10-004i-9200000000-3444e3fa24a557612c69
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  50.0256 1.7 83
  63.0315 0.6 29
  65.0448 1.2 58
  66.0524 1.1 53
  67.0485 0.7 34
  77.0441 20.4 999
  78.0395 2.1 102
  78.0527 0.6 29
  79.0475 3.4 166
  80.0531 1.5 73
  92.0529 0.8 39
  93.0604 1 48
  94.0663 1.2 58
  104.0508 0.9 44
  105.0481 3.6 176
  106.0643 3.9 190
  107.074 0.5 24
  121.0773 0.6 29
//