ACCESSION: MSBNK-Eawag-EQ01154107
RECORD_TITLE: Phenylethylmalonamide; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-0006-9100000000-a2ffda87ad5c375665df
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -0.72
  65.0386 C5H5+ 1 65.0386 -0.1
  77.0385 C6H5+ 1 77.0386 -1.32
  79.0542 C6H7+ 1 79.0542 0.17
  91.0542 C7H7+ 1 91.0542 -0.47
  104.0494 C7H6N+ 1 104.0495 -0.52
  106.0651 C7H8N+ 1 106.0651 0.03
  115.0542 C9H7+ 1 115.0542 -0.2
  117.0698 C9H9+ 1 117.0699 -0.42
  119.0734 C8H9N+ 1 119.073 3.37
  134.0962 C9H12N+ 1 134.0964 -1.9
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  56.0494 919992.2 13
  65.0386 3558012.8 53
  77.0385 417550.7 6
  79.0542 2022467 30
  91.0542 65940956 999
  104.0494 342596.7 5
  106.0651 1625167.1 24
  115.0542 8006138.5 121
  117.0698 3927617.8 59
  119.0734 223521.7 3
  134.0962 257104.8 3
//