ACCESSION: MSBNK-UFZ-UF413501
RECORD_TITLE: 4`-Aminoacetanilide; LC-ESI-ITFT; MS2; CE: 55; 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
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$LINK: CHEMSPIDER 10297844
CH$LINK: COMPTOX DTXSID7024455

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$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$SPLASH: splash10-0pb9-0900000000-a351dab95656fdb1c63d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  82.0655 C5H8N+ 1 82.0651 4.95
  92.0499 C6H6N+ 1 92.0495 4.23
  93.0576 C6H7N+ 1 93.0573 3.13
  108.0686 C6H8N2+ 1 108.0682 4.16
  109.0764 C6H9N2+ 1 109.076 3.67
  110.0604 C6H8NO+ 1 110.06 3.39
  133.0766 C8H9N2+ 1 133.076 4.23
  151.0872 C8H11N2O+ 1 151.0866 4.19
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  82.0655 2118.9 3
  92.0499 45515.7 66
  93.0576 3003.8 4
  108.0686 16536.9 24
  109.0764 681447.5 999
  110.0604 15990 23
  133.0766 44041.2 64
  151.0872 384471.2 563
//