ACCESSION: MSBNK-BAFG-CSL23111010882
RECORD_TITLE: Methyl-N-(3-amino-2-methylphenyl)carbamate; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-056r-6900000000-5defccb67b0d0b9b60e0
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  77.0437 18.8 594
  78.0391 1.1 34
  78.0516 0.7 22
  79.0591 18.5 584
  80.0535 0.7 22
  93.0602 0.7 22
  94.07 2.2 69
  104.0519 2 63
  105.0474 1.2 37
  106.0681 31.6 999
  107.0747 1.8 56
  121.0783 4.6 145
  122.0829 0.4 12
  134.0494 10.5 331
  149.072 11.2 354
//