ACCESSION: MSBNK-Athens_Univ-AU243902
RECORD_TITLE: 3-Aminoacetophenon; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.04.05
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 2439

CH$NAME: 3-Aminoacetophenon
CH$NAME: 3-Aminoacetophenone
CH$NAME: 1-(3-aminophenyl)ethanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₉NO
CH$EXACT_MASS: 135.0684139
CH$SMILES: CC(=O)C1=CC(N)=CC=C1
CH$IUPAC: InChI=1S/C8H9NO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,9H2,1H3
CH$LINK: CAS 99-03-6
CH$LINK: PUBCHEM CID:7417
CH$LINK: INCHIKEY CKQHAYFOPRIUOM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21106518
CH$LINK: COMPTOX DTXSID0021830

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 4.452 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$FOCUSED_ION: BASE_PEAK 136.0745
MS$FOCUSED_ION: PRECURSOR_M/Z 136.0757
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$SPLASH: splash10-000i-0900000000-48dc5198320e8e698515
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0477 C8H7O+ 1 119.0491 -11.83
  136.0746 C8H10NO+ 1 136.0757 -7.89
  137.078 C7[13]CH10NO+ 1 137.0796 -11.96
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  119.0477 1180 107
  136.0746 10964 999
  137.078 1088 99
//