ACCESSION: MSBNK-Eawag-EQ01154108
RECORD_TITLE: Phenylethylmalonamide; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-0006-9100000000-ba50d8546cbe69b3845f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0493 C3H6N+ 1 56.0495 -3.45
  63.023 C5H3+ 1 63.0229 0.83
  65.0385 C5H5+ 1 65.0386 -0.46
  77.0387 C6H5+ 1 77.0386 1.36
  79.0542 C6H7+ 1 79.0542 -0.79
  89.0386 C7H5+ 1 89.0386 -0.29
  91.0542 C7H7+ 1 91.0542 -0.3
  95.0487 C6H7O+ 1 95.0491 -4.94
  104.0496 C7H6N+ 1 104.0495 0.8
  105.0444 C6H5N2+ 1 105.0447 -2.8
  106.0647 C7H8N+ 1 106.0651 -4.07
  115.0542 C9H7+ 1 115.0542 -0.6
  117.07 C9H9+ 1 117.0699 1.02
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  56.0493 620417.7 15
  63.023 484941.2 11
  65.0385 13581700 330
  77.0387 1119025.1 27
  79.0542 1287785.5 31
  89.0386 563870.8 13
  91.0542 41114284 999
  95.0487 258317.6 6
  104.0496 617898 15
  105.0444 402729.6 9
  106.0647 209417.6 5
  115.0542 5528707 134
  117.07 562589.1 13
//