ACCESSION: MSBNK-Athens_Univ-AU276103
RECORD_TITLE: 4`-Aminoacetanilide; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2761

CH$NAME: 4`-Aminoacetanilide
CH$NAME: N-(4-aminophenyl)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₀N₂O
CH$EXACT_MASS: 150.0793129
CH$SMILES: CC(=O)NC1=CC=C(N)C=C1
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$LINK: PUBCHEM CID:31230
CH$LINK: INCHIKEY CHMBIJAOCISYEW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10297844
CH$LINK: COMPTOX DTXSID7024455

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.272 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 151.0852
MS$FOCUSED_ION: PRECURSOR_M/Z 151.0866
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0f89-0900000000-0b23494f4d40c580fe25
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  108.0674 C6H8N2+ 1 108.0682 -7.66
  109.0748 C6H9N2+ 1 109.076 -11.06
  133.0746 C8H9N2+ 1 133.076 -10.61
  151.0848 C8H11N2O+ 1 151.0866 -11.87
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  108.0674 360 203
  109.0748 504 285
  133.0746 1764 999
  151.0848 1048 593
//