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MassBank Record: MSBNK-Athens_Univ-AU243906

3-Aminoacetophenon; LC-ESI-QTOF; MS2; CE: Ramp 15.7-23.5 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU243906
RECORD_TITLE: 3-Aminoacetophenon; LC-ESI-QTOF; MS2; CE: Ramp 15.7-23.5 eV; R=35000; [M+H]+
DATE: 2019.04.08
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: 135.06841391
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 15.7-23.5 eV
AC$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 4.426 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$FOCUSED_ION: BASE_PEAK 136.0752
MS$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$SPLASH: splash10-000i-1900000000-3e60c2bbb8d95894912a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0377 C4H5+ 1 53.0386 -16.16
  65.0377 C5H5+ 1 65.0386 -14.14
  91.0543 C7H7+ 1 91.0542 1.19
  94.0647 C6H8N+ 1 94.0651 -4.93
  95.0693 C5[13]CH8N+ 1 95.069 3.33
  119.048 C8H7O+ 1 119.0491 -9.21
  136.0749 C8H10NO+ 1 136.0757 -5.93
  137.0782 C7[13]CH10NO+ 1 137.0796 -10.08
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  53.0377 376 9
  65.0377 904 22
  91.0543 2744 67
  94.0647 5048 124
  95.0693 384 9
  119.048 1764 43
  136.0749 40444 999
  137.0782 3072 75
//

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