ACCESSION: MSBNK-Eawag-EQ01154104
RECORD_TITLE: Phenylethylmalonamide; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+
DATE: 2024.05.08
AUTHORS: C. Meyer [dtc], B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
PUBLICATION: Meyer, C., Stravs, M., Hollender, J.. How Wastewater Reflects Human Metabolism - Suspect Screening of Pharmaceutical Metabolites in Wastewater Influent. doi:10.1021/acs.est.4c00968
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11541

CH$NAME: Phenylethylmalonamide
CH$NAME: PEMA
CH$NAME: 2-ethyl-2-phenylpropanediamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₄N₂O₂
CH$EXACT_MASS: 206.1055277
CH$SMILES: CCC(C1=CC=CC=C1)(C(=O)N)C(=O)N
CH$IUPAC: InChI=1S/C11H14N2O2/c1-2-11(9(12)14,10(13)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,14)(H2,13,15)
CH$LINK: CHEBI 8097
CH$LINK: PUBCHEM CID:23611
CH$LINK: INCHIKEY JFZHPFOXAAIUMB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 22078

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 46-232
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.165 min

MS$FOCUSED_ION: BASE_PEAK 207.1127
MS$FOCUSED_ION: PRECURSOR_M/Z 207.1128
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 3.15.1

PK$SPLASH: splash10-00kf-9800000000-0710865929966f43a704
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 -0.22
  106.0651 C7H8N+ 1 106.0651 0.17
  115.0542 C9H7+ 1 115.0542 -0.27
  117.0699 C9H9+ 1 117.0699 -0.22
  119.0856 C9H11+ 1 119.0855 0.21
  134.0964 C9H12N+ 1 134.0964 0.15
  145.0647 C10H9O+ 1 145.0648 -0.82
  162.0913 C10H12NO+ 1 162.0913 -0.1
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  91.0542 60817700 999
  106.0651 11067770 181
  115.0542 281512.1 4
  117.0699 15854793 260
  119.0856 15003160 246
  134.0964 5258096.5 86
  145.0647 1368716.2 22
  162.0913 10402448 170
//