ACCESSION: MSBNK-Athens_Univ-AU276106
RECORD_TITLE: 4`-Aminoacetanilide; LC-ESI-QTOF; MS2; CE: Ramp 16.2-24.4 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$EXACT_MASS: 150.07931294
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 16.2-24.4 eV
AC$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 2.180 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$FOCUSED_ION: BASE_PEAK 151.0859
MS$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$SPLASH: splash10-0udi-1900000000-84153f80166e3e4226f6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0377 C5H5+ 1 65.0386 -12.81
  68.0493 C4H6N+ 1 68.0495 -2.36
  80.0485 C5H6N+ 1 80.0495 -12.08
  82.0632 C5H8N+ 1 82.0651 -22.88
  92.0495 C6H6N+ 1 92.0495 0.48
  93.0559 C6H7N+ 1 93.0573 -15.25
  108.0688 C6H8N2+ 1 108.0682 5.4
  109.0769 C6H9N2+ 1 109.076 8.27
  110.0606 C6H8NO+ 1 110.06 4.93
  110.0795 C5[13]CH9N2+ 1 110.0799 -4.09
  133.0751 C8H9N2+ 1 133.076 -6.96
  134.0786 C7[13]CH9N2+ 1 134.0799 -10.23
  151.0857 C8H11N2O+ 1 151.0866 -5.92
  152.0885 C7[13]CH11N2O+ 1 152.0905 -13.14
  153.0907 C6[13]C2H11N2O+ 1 153.0938 -20.37
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  65.0377 2324 27
  68.0493 604 7
  80.0485 1000 11
  82.0632 700 8
  92.0495 8884 106
  93.0559 1076 12
  108.0688 2804 33
  109.0769 19436 232
  110.0606 2612 31
  110.0795 2152 25
  133.0751 9564 114
  134.0786 660 7
  151.0857 83404 999
  152.0885 6560 78
  153.0907 484 5
//