ACCESSION: MSBNK-Eawag-EQ01154109
RECORD_TITLE: Phenylethylmalonamide; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-014l-9000000000-5e348471df5db462caa3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.023 C5H3+ 1 63.0229 0.89
  65.0386 C5H5+ 1 65.0386 -0.34
  77.0386 C6H5+ 1 77.0386 -0.23
  79.0543 C6H7+ 1 79.0542 1.33
  89.0386 C7H5+ 1 89.0386 -0.29
  91.0542 C7H7+ 1 91.0542 -0.22
  95.0492 C6H7O+ 1 95.0491 0.19
  103.0544 C8H7+ 1 103.0542 1.2
  104.0497 C7H6N+ 1 104.0495 2.63
  105.045 C6H5N2+ 1 105.0447 2.29
  115.054 C9H7+ 1 115.0542 -1.6
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  63.023 1458120.8 77
  65.0386 18878270 998
  77.0386 1524686.4 80
  79.0543 695230.4 36
  89.0386 1700028.2 89
  91.0542 18889366 999
  95.0492 476429.4 25
  103.0544 191236.8 10
  104.0497 686210.9 36
  105.045 399060.5 21
  115.054 2762289.8 146
//