ACCESSION: MSBNK-UvA_IBED-UI000801
RECORD_TITLE: n-phenylpropanamide; LC-ESI-QTOF; MS2; CE: 21.9 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 9

CH$NAME: n-phenylpropanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₁NO
CH$EXACT_MASS: 149.084064
CH$SMILES: CCC(=O)NC1=CC=CC=C1
CH$IUPAC: InChI=1S/C9H11NO/c1-2-9(11)10-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,10,11)
CH$LINK: CAS 120-66-1
CH$LINK: PUBCHEM CID:12107
CH$LINK: INCHIKEY ZTHRQJQJODGZHV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 11610

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$MASS_SPECTROMETRY: COLLISION_ENERGY 21.9 eV
AC$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 0.148 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 150.0913
MS$FOCUSED_ION: PRECURSOR_M/Z 150.0913
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$SPLASH: splash10-0006-9000000000-51ab202a3fded625391a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  94.0647 C6H8N+ 1 94.0651 -4.93
  150.0911 C9H12NO+ 1 150.0913 -1.51
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  94.0647 76860 999
  150.0911 7372 95
//