MassBank Record: UF413502



 4`-Aminoacetanilide; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF413502
RECORD_TITLE: 4`-Aminoacetanilide; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4135

CH$NAME: 4`-Aminoacetanilide CH$NAME: N-(4-Aminophenyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C8H10N2O CH$EXACT_MASS: 150.0793 CH$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$LINK: CHEMSPIDER 10297844
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 2.292 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 171.186 MS$FOCUSED_ION: PRECURSOR_M/Z 151.0866 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-fz00000000-5364ce5258816954424d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 82.0655 C5H8N+ 1 82.0651 4.21 92.0498 C6H6N+ 1 92.0495 3.4 93.0577 C6H7N+ 1 93.0573 3.78 108.0686 C6H8N2+ 1 108.0682 3.73 109.0764 C6H9N2+ 1 109.076 3.32 110.0604 C6H8NO+ 1 110.06 3.11 133.0766 C8H9N2+ 1 133.076 4.23 151.0873 C8H11N2O+ 1 151.0866 4.5 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 82.0655 11408.8 18 92.0498 290975 476 93.0577 26505.1 43 108.0686 56741.9 92 109.0764 609891 999 110.0604 19105.2 31 133.0766 20227.8 33 151.0873 33410.5 54 //