ACCESSION: MSBNK-UvA_IBED-UI000601
RECORD_TITLE: Formanilide; LC-ESI-QTOF; MS2; CE: 20.8 eV; R=30000-60000; [M+H]+
DATE: 2024.08.27
AUTHORS: Rick Helmus, Ingrida Bagdonaite
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2024 by Institute for Biodiversity and Ecosystem Dynamics, University of Amsterdam
PUBLICATION: Helmus, R .; Bagdonaite, I.; et al., Comprehensive mass spectrometry workflows to systematically elucidate transformation processes of organic micropollutants: a case-study on photodegradation of four pharmaceuticals (submitted).
COMMENT: CONFIDENCE standard compound
COMMENT: TC 7

CH$NAME: Formanilide
CH$NAME: N-phenylformamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₇NO
CH$EXACT_MASS: 121.0527638
CH$SMILES: C1=CC=C(C=C1)NC=O
CH$IUPAC: InChI=1S/C7H7NO/c9-6-8-7-4-2-1-3-5-7/h1-6H,(H,8,9)
CH$LINK: CAS 103-70-8
CH$LINK: CHEBI 42416
CH$LINK: PUBCHEM CID:7671
CH$LINK: INCHIKEY DYDNPESBYVVLBO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7388

AC$INSTRUMENT: maXis 4G (Bruker)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.8 eV
AC$MASS_SPECTROMETRY: RESOLUTION 30000-60000
AC$CHROMATOGRAPHY: COLUMN_NAME ZORBAX Eclipse Plus C18, 2.1 x 150mm, 3.5um
AC$CHROMATOGRAPHY: FLOW_GRADIENT 5% B at 0 min, 100% B at 13 min, 100% B at 14 min, 5 min equilibration at 5% B
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.132 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 122.06
MS$FOCUSED_ION: PRECURSOR_M/Z 122.06
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE internal via Bruker DataAnalysis
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1

PK$SPLASH: splash10-0006-9300000000-6c5256001783bc296df7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0378 C6H5+ 1 77.0386 -9.45
  93.0569 C6H7N+ 1 93.0573 -3.96
  94.0648 C6H8N+ 1 94.0651 -3.67
  95.0487 C6H7O+ 1 95.0491 -4.34
  104.0495 C7H6N+ 1 104.0495 0.36
  122.0603 C7H8NO+ 1 122.06 1.94
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  77.0378 11556 278
  93.0569 5598 134
  94.0648 41478 999
  95.0487 6826 164
  104.0495 6252 150
  122.0603 18660 449
//