ACCESSION: MSBNK-BAFG-CSL23111012542
RECORD_TITLE: Methyl-N-phenylcarbamate; 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$NAME: Methyl-N-phenylcarbamate
CH$COMPOUND_CLASS:
CH$FORMULA: C₈H₉NO₂
CH$EXACT_MASS: 151.0633
CH$SMILES: COC(=O)NC1=CC=CC=C1
CH$IUPAC: InChI=1S/C8H9NO2/c1-11-8(10)9-7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10)
CH$LINK: CAS 2603-10-3
CH$LINK: INCHIKEY IAGUPODHENSJEZ-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 8.469 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 152.0706
MS$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$SPLASH: splash10-0v00-9000000000-79108a9c0260d58d6744
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  39.0235 0.2 83
  51.0232 2.4 999
  54.0358 0.1 41
  65.0389 1.2 499
  66.0459 0.7 291
  75.0227 0.1 41
  77.0385 2.2 915
  78.034 0.1 41
  91.0402 0.1 41
  92.0469 0.2 83
  93.0563 0.8 333
//