ACCESSION: MSBNK-BAFG-CSL23111027394
RECORD_TITLE: 4`-Aminoacetanilide; 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$NAME: 4`-Aminoacetanilide
CH$COMPOUND_CLASS:
CH$FORMULA: C₈H₁₀N₂O
CH$EXACT_MASS: 150.0793
CH$SMILES: CC(=O)NC1=CC=C(C=C1)N
CH$IUPAC: InChI=1S/C8H10N2O/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11)
CH$LINK: CAS 122-80-5
CH$LINK: INCHIKEY CHMBIJAOCISYEW-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF X500R SCIEX
AC$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 2.212 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 151.0866
MS$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$SPLASH: splash10-00ko-9000000000-90c3f876a91663c802d4
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  37.0071 0.8 72
  38.0154 0.9 81
  39.0228 10.2 926
  43.0176 8.9 808
  53.0382 0.5 45
  65.0386 11 999
  66.0332 0.5 45
  66.046 1.9 172
  67.0414 0.8 72
  80.0492 2.7 245
  81.057 0.8 72
  92.0496 2.7 245
  93.0581 3.2 290
  107.0592 1.7 154
  108.0688 2.2 199
//